(2S)-2-[methyl-[2-(1,2,4-triazol-4-yl)benzoyl]amino]butanoic acid

C14H16N4O3 — CID 125448412

IUPAC(2S)-2-[methyl-[2-(1,2,4-triazol-4-yl)benzoyl]amino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(C)C(=O)c1ccccc1-n1cnnc1
InChIInChI=1S/C14H16N4O3/c1-3-11(14(20)21)17(2)13(19)10-6-4-5-7-12(10)18-8-15-16-9-18/h4-9,11H,3H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyCXLDYOWVWNFLIG-NSHDSACASA-N
MW288.31 g/mol
LogP1.20
Rot. Bonds5

About (2S)-2-[methyl-[2-(1,2,4-triazol-4-yl)benzoyl]amino]butanoic acid

(2S)-2-[methyl-[2-(1,2,4-triazol-4-yl)benzoyl]amino]butanoic acid (PubChem CID 125448412) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is (2S)-2-[methyl-[2-(1,2,4-triazol-4-yl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[2-(1,2,4-triazol-4-yl)benzoyl]amino]butanoic acid
PubChem CID125448412
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name(2S)-2-[methyl-[2-(1,2,4-triazol-4-yl)benzoyl]amino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(C)C(=O)c1ccccc1-n1cnnc1
InChIInChI=1S/C14H16N4O3/c1-3-11(14(20)21)17(2)13(19)10-6-4-5-7-12(10)18-8-15-16-9-18/h4-9,11H,3H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyCXLDYOWVWNFLIG-NSHDSACASA-N
XLogP1.20
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[2-(1,2,4-triazol-4-yl)benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[methyl-[2-(1,2,4-triazol-4-yl)benzoyl]amino]butanoic acid (CID 125448412) is (2S)-2-[methyl-[2-(1,2,4-triazol-4-yl)benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[methyl-[2-(1,2,4-triazol-4-yl)benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[methyl-[2-(1,2,4-triazol-4-yl)benzoyl]amino]butanoic acid is CC[C@@H](C(=O)O)N(C)C(=O)c1ccccc1-n1cnnc1.
What is the InChIKey of (2S)-2-[methyl-[2-(1,2,4-triazol-4-yl)benzoyl]amino]butanoic acid?
The InChIKey is CXLDYOWVWNFLIG-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-11(14(20)21)17(2)13(19)10-6-4-5-7-12(10)18-8-15-16-9-18/h4-9,11H,3H2,1-2H3,(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[methyl-[2-(1,2,4-triazol-4-yl)benzoyl]amino]butanoic acid?
(2S)-2-[methyl-[2-(1,2,4-triazol-4-yl)benzoyl]amino]butanoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[2-(1,2,4-triazol-4-yl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 125448412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).