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2-Acetamido-3-[4-(hydroxymethyl)phenyl]propanoic acid

PubChem CID
15735980
Structure
2-Acetamido-3-[4-(hydroxymethyl)phenyl]propanoic acid_small.png
2-Acetamido-3-[4-(hydroxymethyl)phenyl]propanoic acid_3D_Structure.png
Molecular Formula
Synonyms
SCHEMBL14031836
Molecular Weight
237.25 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-02-12
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Acetamido-3-[4-(hydroxymethyl)phenyl]propanoic acid.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Ac-DL-Phe(4-MeOH)-OH
Sequence
X
HELM
PEPTIDE1{[ac].[*NC(Cc1ccc(cc1)CO)C(=O)O |$_R1;;;;;;;;;;;;;;$|]}$$$$
IUPAC
N-acetyl-4-hydroxymethyl-DL-phenylalanine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-acetamido-3-[4-(hydroxymethyl)phenyl]propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C12H15NO4/c1-8(15)13-11(12(16)17)6-9-2-4-10(7-14)5-3-9/h2-5,11,14H,6-7H2,1H3,(H,13,15)(H,16,17)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

XNHWYBHHSPUPDE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CC(=O)NC(CC1=CC=C(C=C1)CO)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C12H15NO4
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 CAS

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
237.25 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
-0.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
237.10010796 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
237.10010796 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
86.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
272
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Spectral Information

5.1 1D NMR Spectra

5.1.1 13C NMR Spectra

Instrument Name
Bruker AC-250
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
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7 Chemical Vendors

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

9 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    N-Acetyl-4-(hydroxymethyl)phenylalanine
    https://commonchemistry.cas.org/detail?cas_rn=15742-86-6
  2. SpectraBase
    N-Acetyl-4-hydroxymethyl-DL-phenylalanine
    https://spectrabase.com/spectrum/8bJF4m656c
  3. PubChem
  4. PATENTSCOPE (WIPO)
CONTENTS