2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid

C13H17NO6S — CID 43094510

IUPAC2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
SMILESCc1cccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c1O
InChIInChI=1S/C13H17NO6S/c1-8-4-3-5-9(11(8)15)12(16)14-10(13(17)18)6-7-21(2,19)20/h3-5,10,15H,6-7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyYVLKGJJZCOIIGT-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.32
Rot. Bonds6

About 2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid

2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 43094510) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID43094510
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
SMILESCc1cccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c1O
InChIInChI=1S/C13H17NO6S/c1-8-4-3-5-9(11(8)15)12(16)14-10(13(17)18)6-7-21(2,19)20/h3-5,10,15H,6-7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyYVLKGJJZCOIIGT-UHFFFAOYSA-N
XLogP0.32
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 107670694
2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63048065
3-cyclopropyl-2-[(2-hydroxy-3-methylbenzoyl)amino]propanoic acid
CID 113354364
2-hydroxy-3-methyl-N-(2-methylsulfonylethyl)benzamide
CID 54934799
2-[(2-hydroxy-3-methylbenzoyl)amino]propanoic acid
CID 24709135
2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43102072
(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 25323237
2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 106850886
(2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107823072
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 62389938
2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
CID 46203444
(2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid
CID 87371196

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid (CID 43094510) is 2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid is Cc1cccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c1O.
What is the InChIKey of 2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is YVLKGJJZCOIIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-8-4-3-5-9(11(8)15)12(16)14-10(13(17)18)6-7-21(2,19)20/h3-5,10,15H,6-7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid?
2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43094510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).