4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid

C15H18N4O3 — CID 119188578

IUPAC4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid
SMILESCC(C)CC(NC(=O)c1cn(-c2ccccc2)nn1)C(=O)O
InChIInChI=1S/C15H18N4O3/c1-10(2)8-12(15(21)22)16-14(20)13-9-19(18-17-13)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,20)(H,21,22)
InChIKeyQXKUCRGTQKFMMY-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.50
Rot. Bonds6

About 4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid

4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid (PubChem CID 119188578) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid
PubChem CID119188578
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid
SMILESCC(C)CC(NC(=O)c1cn(-c2ccccc2)nn1)C(=O)O
InChIInChI=1S/C15H18N4O3/c1-10(2)8-12(15(21)22)16-14(20)13-9-19(18-17-13)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,20)(H,21,22)
InChIKeyQXKUCRGTQKFMMY-UHFFFAOYSA-N
XLogP1.50
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid
CID 119188574
(2S)-4-methyl-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119362167
3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid
CID 43360787
(2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 97233528
N-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide
CID 104981237
N-(2-amino-2-oxo-1-phenylethyl)-1-phenyltriazole-4-carboxamide
CID 56811941
4-methyl-2-[(1-methylimidazole-4-carbonyl)amino]pentanoic acid
CID 107971121
N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-1-phenyltriazole-4-carboxamide
CID 56914942
(2R)-4-methyl-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]pentanoic acid
CID 119363334
methyl 2-[(1-phenyltriazole-4-carbonyl)amino]acetate
CID 43066587
N-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide
CID 109380676
(2S)-4-methyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]pentanoic acid
CID 119361740

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid (CID 119188578) is 4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid is CC(C)CC(NC(=O)c1cn(-c2ccccc2)nn1)C(=O)O.
What is the InChIKey of 4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid?
The InChIKey is QXKUCRGTQKFMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-10(2)8-12(15(21)22)16-14(20)13-9-19(18-17-13)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,20)(H,21,22).
What are the key properties of 4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid?
4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid has a molecular weight of 302.33 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 119188578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).