2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid

C17H17NO3S — CID 9349511

IUPAC2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid
SMILESC[C@@H](SCc1ccccc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H17NO3S/c1-12(22-11-13-7-3-2-4-8-13)16(19)18-15-10-6-5-9-14(15)17(20)21/h2-10,12H,11H2,1H3,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyVYVGVNHDYKXAIG-GFCCVEGCSA-N
MW315.39 g/mol
LogP3.65
Rot. Bonds6

About 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid

2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid (PubChem CID 9349511) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid
PubChem CID9349511
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid
SMILESC[C@@H](SCc1ccccc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H17NO3S/c1-12(22-11-13-7-3-2-4-8-13)16(19)18-15-10-6-5-9-14(15)17(20)21/h2-10,12H,11H2,1H3,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyVYVGVNHDYKXAIG-GFCCVEGCSA-N
XLogP3.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-benzylsulfanylpropanoylamino)-N-propan-2-ylbenzamide
CID 55778353
2-benzylsulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 2943119
2-[[(2S)-2-benzylsulfanylpropanoyl]amino]-N-(2-methoxyethyl)benzamide
CID 2211958
2-[[(2S)-2-benzylsulfanylpropanoyl]amino]-N-cyclohexylbenzamide
CID 7276350
2-[[(2R)-2-benzylsulfanylpropanoyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 1317708
2-(2-phenylsulfanylpropanoylamino)benzoic acid
CID 23990337
(2R)-2-benzylsulfanyl-N-(2-chloro-3-pyridinyl)propanamide
CID 9459475
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide
CID 43187440
dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate
CID 40720432
2-(benzylsulfanylcarbonylamino)benzoic acid
CID 155166294
(2R)-2-[(4-bromophenyl)methylsulfanyl]-N-(2-ethylphenyl)propanamide
CID 8570825

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid?
The IUPAC name of 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid (CID 9349511) is 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid is C[C@@H](SCc1ccccc1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid?
The InChIKey is VYVGVNHDYKXAIG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12(22-11-13-7-3-2-4-8-13)16(19)18-15-10-6-5-9-14(15)17(20)21/h2-10,12H,11H2,1H3,(H,18,19)(H,20,21)/t12-/m1/s1.
What are the key properties of 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid?
2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 9349511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).