(2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid

C16H20N4O3 — CID 119364166

IUPAC(2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid
SMILESCc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)ccc1-n1cncn1
InChIInChI=1S/C16H20N4O3/c1-10(2)6-13(16(22)23)19-15(21)12-4-5-14(11(3)7-12)20-9-17-8-18-20/h4-5,7-10,13H,6H2,1-3H3,(H,19,21)(H,22,23)/t13-/m1/s1
InChIKeyCWTFQSBVZGJEKI-CYBMUJFWSA-N
MW316.36 g/mol
LogP1.80
Rot. Bonds6

About (2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid

(2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid (PubChem CID 119364166) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid
PubChem CID119364166
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid
SMILESCc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)ccc1-n1cncn1
InChIInChI=1S/C16H20N4O3/c1-10(2)6-13(16(22)23)19-15(21)12-4-5-14(11(3)7-12)20-9-17-8-18-20/h4-5,7-10,13H,6H2,1-3H3,(H,19,21)(H,22,23)/t13-/m1/s1
InChIKeyCWTFQSBVZGJEKI-CYBMUJFWSA-N
XLogP1.80
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid with MolForge

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Related Compounds

3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
CID 119221375
2-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 107674632
N-(2-amino-1-cyclohexylethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 119592179
2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid
CID 119193255
N-(cyclopropylmethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 166214673
1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 119176697
2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
CID 119188115
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129467866
(2S)-4-methyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]pentanoic acid
CID 119361740
N-(2-cyclopentyl-2-hydroxyethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 71991149
4-methyl-2-(pyridine-4-carbonylamino)pentanoic acid
CID 16777118

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid (CID 119364166) is (2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid is Cc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)ccc1-n1cncn1.
What is the InChIKey of (2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid?
The InChIKey is CWTFQSBVZGJEKI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10(2)6-13(16(22)23)19-15(21)12-4-5-14(11(3)7-12)20-9-17-8-18-20/h4-5,7-10,13H,6H2,1-3H3,(H,19,21)(H,22,23)/t13-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid?
(2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 119364166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).