3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid

C12H16N2O4S — CID 107265156

IUPAC3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid
SMILESCSCC[C@H](N)C(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C12H16N2O4S/c1-19-5-4-8(13)11(16)14-9-6-7(12(17)18)2-3-10(9)15/h2-3,6,8,15H,4-5,13H2,1H3,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyKTWZFEWCXZEUQH-QMMMGPOBSA-N
MW284.34 g/mol
LogP1.11
Rot. Bonds6

About 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid

3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid (PubChem CID 107265156) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid
PubChem CID107265156
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid
SMILESCSCC[C@H](N)C(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C12H16N2O4S/c1-19-5-4-8(13)11(16)14-9-6-7(12(17)18)2-3-10(9)15/h2-3,6,8,15H,4-5,13H2,1H3,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyKTWZFEWCXZEUQH-QMMMGPOBSA-N
XLogP1.11
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide
CID 104908842
2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 62535735
methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate
CID 104907294
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid
CID 104908326
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide
CID 61178101
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104908297
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104907066
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid
CID 104908879
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119290851
3-(2-bromobutanoylamino)-4-hydroxybenzoic acid
CID 108730255
(2S)-2-amino-N-(2-ethylphenyl)-4-methylsulfanylbutanamide
CID 22691889
3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid
CID 103869558

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid (CID 107265156) is 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid is CSCC[C@H](N)C(=O)Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid?
The InChIKey is KTWZFEWCXZEUQH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-19-5-4-8(13)11(16)14-9-6-7(12(17)18)2-3-10(9)15/h2-3,6,8,15H,4-5,13H2,1H3,(H,14,16)(H,17,18)/t8-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid?
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid has a molecular weight of 284.34 g/mol, XLogP of 1.11, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid is sourced from PubChem (CID 107265156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).