(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid

C12H14ClNO4S — CID 106500234

IUPAC(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(O)ccc1Cl)C(=O)O
InChIInChI=1S/C12H14ClNO4S/c1-19-5-4-10(12(17)18)14-11(16)8-6-7(15)2-3-9(8)13/h2-3,6,10,15H,4-5H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyGHMNRVQBALHSRN-JTQLQIEISA-N
MW303.77 g/mol
LogP1.98
Rot. Bonds6

About (2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 106500234) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID106500234
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(O)ccc1Cl)C(=O)O
InChIInChI=1S/C12H14ClNO4S/c1-19-5-4-10(12(17)18)14-11(16)8-6-7(15)2-3-9(8)13/h2-3,6,10,15H,4-5H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyGHMNRVQBALHSRN-JTQLQIEISA-N
XLogP1.98
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 93302632
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]hexanoic acid
CID 107144107
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 106500403
(2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid
CID 106500238
2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 24697031
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 43238697
(2S)-2-[(4-chloro-6-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114036564
2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 115298397
2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 103602658
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 106500234) is (2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cc(O)ccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is GHMNRVQBALHSRN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-19-5-4-10(12(17)18)14-11(16)8-6-7(15)2-3-9(8)13/h2-3,6,10,15H,4-5H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 303.77 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 106500234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).