2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid

C14H19NO5S — CID 62389938

IUPAC2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
SMILESCc1cccc(CC(=O)NC(CCS(C)(=O)=O)C(=O)O)c1
InChIInChI=1S/C14H19NO5S/c1-10-4-3-5-11(8-10)9-13(16)15-12(14(17)18)6-7-21(2,19)20/h3-5,8,12H,6-7,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyFHGWZLLDDSPGSV-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.54
Rot. Bonds7

About 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid

2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 62389938) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID62389938
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
SMILESCc1cccc(CC(=O)NC(CCS(C)(=O)=O)C(=O)O)c1
InChIInChI=1S/C14H19NO5S/c1-10-4-3-5-11(8-10)9-13(16)15-12(14(17)18)6-7-21(2,19)20/h3-5,8,12H,6-7,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyFHGWZLLDDSPGSV-UHFFFAOYSA-N
XLogP0.54
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43100976
4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 43105283
(2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid
CID 114004738
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43101856
2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 62390110
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 61157970
N-(1-cyanobutyl)-2-(3-methylphenyl)acetamide
CID 55067567
(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
CID 55067991
(2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid
CID 30121245
2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43094510

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid (CID 62389938) is 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid is Cc1cccc(CC(=O)NC(CCS(C)(=O)=O)C(=O)O)c1.
What is the InChIKey of 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is FHGWZLLDDSPGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-4-3-5-11(8-10)9-13(16)15-12(14(17)18)6-7-21(2,19)20/h3-5,8,12H,6-7,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid?
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 313.38 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 62389938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).