(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid

C12H15NO5S — CID 40553433

IUPAC(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C12H15NO5S/c1-19-5-4-9(12(17)18)13-11(16)8-3-2-7(14)6-10(8)15/h2-3,6,9,14-15H,4-5H2,1H3,(H,13,16)(H,17,18)/t9-/m1/s1
InChIKeyPXUJXZNDNWIRBB-SECBINFHSA-N
MW285.32 g/mol
LogP1.03
Rot. Bonds6

About (2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 40553433) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is (2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID40553433
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C12H15NO5S/c1-19-5-4-9(12(17)18)13-11(16)8-3-2-7(14)6-10(8)15/h2-3,6,9,14-15H,4-5H2,1H3,(H,13,16)(H,17,18)/t9-/m1/s1
InChIKeyPXUJXZNDNWIRBB-SECBINFHSA-N
XLogP1.03
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 24697031
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820519
(2R)-2-[(3-hydroxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906495
2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 115298397
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63303631
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
(2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909174
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 40553433) is (2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)c1ccc(O)cc1O)C(=O)O.
What is the InChIKey of (2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PXUJXZNDNWIRBB-SECBINFHSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-19-5-4-9(12(17)18)13-11(16)8-3-2-7(14)6-10(8)15/h2-3,6,9,14-15H,4-5H2,1H3,(H,13,16)(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 285.32 g/mol, XLogP of 1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 40553433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).