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

C10H12N2O3S — CID 155708158

IUPAC4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid
SMILESN[C@@H](CS)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H12N2O3S/c11-8(5-16)9(13)12-7-3-1-6(2-4-7)10(14)15/h1-4,8,16H,5,11H2,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyQVLNHYGVJXGMDA-QMMMGPOBSA-N
MW240.28 g/mol
LogP0.58
Rot. Bonds4

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

4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid (PubChem CID 155708158) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid
PubChem CID155708158
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid
SMILESN[C@@H](CS)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H12N2O3S/c11-8(5-16)9(13)12-7-3-1-6(2-4-7)10(14)15/h1-4,8,16H,5,11H2,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyQVLNHYGVJXGMDA-QMMMGPOBSA-N
XLogP0.58
TPSA92.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid
CID 88611511
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
(2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 88968357
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
4-[2-(sulfanylmethyl)butanoylamino]benzoic acid
CID 88611493
4-[(3-amino-2-methylpropanoyl)amino]benzoic acid
CID 62669470
4-[(2,2-difluoroacetyl)amino]benzoic acid
CID 103513089
4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]benzoic acid
CID 7019942
4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid
CID 62727614
potassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate
CID 70303012
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid (CID 155708158) is 4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid is N[C@@H](CS)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid?
The InChIKey is QVLNHYGVJXGMDA-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12N2O3S/c11-8(5-16)9(13)12-7-3-1-6(2-4-7)10(14)15/h1-4,8,16H,5,11H2,(H,12,13)(H,14,15)/t8-/m0/s1.
What are the key properties of 4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid?
4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid has a molecular weight of 240.28 g/mol, XLogP of 0.58, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 155708158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).