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CID 40560740

PubChem CID
40560740
Structure
CID 40560740_small.png
Molecular Formula
Status
Non-live
Molecular Weight
270.30 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40560740.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[(4-fluorobenzoyl)amino]-4-methylsulfanylbutanoate

2.1.2 InChI

InChI=1S/C12H14FNO3S/c1-18-7-6-10(12(16)17)14-11(15)8-2-4-9(13)5-3-8/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)/p-1/t10-/m0/s1

2.1.3 InChIKey

YOAYWSNDZYTWLI-JTQLQIEISA-M

2.1.4 SMILES

CSCC[C@@H](C(=O)[O-])NC(=O)C1=CC=C(C=C1)F

2.2 Molecular Formula

C12H13FNO3S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
270.30 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
270.06001761 g/mol
Property Name
Monoisotopic Mass
Property Value
270.06001761 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.5 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
288
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS