4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid

C11H13NO3S — CID 88611511

IUPAC4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid
SMILESC[C@H](CS)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H13NO3S/c1-7(6-16)10(13)12-9-4-2-8(3-5-9)11(14)15/h2-5,7,16H,6H2,1H3,(H,12,13)(H,14,15)/t7-/m1/s1
InChIKeyDVEGFKSKTQVFFI-SSDOTTSWSA-N
MW239.30 g/mol
LogP1.89
Rot. Bonds4

About 4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid

4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid (PubChem CID 88611511) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid
PubChem CID88611511
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid
SMILESC[C@H](CS)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H13NO3S/c1-7(6-16)10(13)12-9-4-2-8(3-5-9)11(14)15/h2-5,7,16H,6H2,1H3,(H,12,13)(H,14,15)/t7-/m1/s1
InChIKeyDVEGFKSKTQVFFI-SSDOTTSWSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(3-amino-2-methylpropanoyl)amino]benzoic acid
CID 62669470
4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid
CID 62727614
4-[2-(sulfanylmethyl)butanoylamino]benzoic acid
CID 88611493
4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid
CID 155708158
4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
CID 17172328
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
4-[(2,2-difluoroacetyl)amino]benzoic acid
CID 103513089
4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid
CID 7019942
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
4-(2-methylpropylcarbamoylamino)benzoic acid
CID 39732866
4-[[2-(acetylsulfanylmethyl)-3-methylbutanoyl]amino]benzoic acid
CID 88611494
4-[[(2S)-2-phenoxypropanoyl]amino]benzoic acid
CID 1365740

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid (CID 88611511) is 4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid is C[C@H](CS)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid?
The InChIKey is DVEGFKSKTQVFFI-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-7(6-16)10(13)12-9-4-2-8(3-5-9)11(14)15/h2-5,7,16H,6H2,1H3,(H,12,13)(H,14,15)/t7-/m1/s1.
What are the key properties of 4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid?
4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid has a molecular weight of 239.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 88611511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).