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methyl (1S,2S)-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxylate

PubChem CID
3247273
Structure
methyl (1S,2S)-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxylate_small.png
methyl (1S,2S)-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxylate_3D_Structure.png
Molecular Formula
Synonyms
  • UPCMLD04ASTW002079
  • SMR000389153
  • NCGC00074202-02
  • MLS000518432
  • MLS003180894
Molecular Weight
405.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-09-06
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
methyl (1S,2S)-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxylate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (1S,2S)-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C24H24NO3P/c1-28-24(26)22-17-21(22)23(18-11-5-2-6-12-18)25-29(27,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-23H,17H2,1H3,(H,25,27)/t21-,22-,23+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

FFDKGYCYKGVPIT-RJGXRXQPSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

COC(=O)[C@H]1C[C@@H]1[C@@H](C2=CC=CC=C2)NP(=O)(C3=CC=CC=C3)C4=CC=CC=C4
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C24H24NO3P
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
405.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
405.14938063 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
405.14938063 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
55.4Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
569
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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 2021.10.14)

5 Biological Test Results

5.1 BioAssay Results

6 Classification

6.1 MolGenie Organic Chemistry Ontology

7 Information Sources

CONTENTS