(2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid

C14H19NO4S — CID 61152833

IUPAC(2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(C)cc1C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-9-4-5-12(19-2)10(8-9)13(16)15-11(14(17)18)6-7-20-3/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyWLVVAHYBLKXYNM-NSHDSACASA-N
MW297.38 g/mol
LogP1.94
Rot. Bonds7

About (2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 61152833) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID61152833
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(C)cc1C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-9-4-5-12(19-2)10(8-9)13(16)15-11(14(17)18)6-7-20-3/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyWLVVAHYBLKXYNM-NSHDSACASA-N
XLogP1.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906231
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 62515997
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
(2R)-2-[(4-amino-2-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 107208004
(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 102882019
2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 105063052
2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 24697031
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906100
2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 140569334
(2R)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909181
2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 82546323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 61152833) is (2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid is COc1ccc(C)cc1C(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WLVVAHYBLKXYNM-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO4S/c1-9-4-5-12(19-2)10(8-9)13(16)15-11(14(17)18)6-7-20-3/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61152833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).