(2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid

C18H19N5O3 — CID 119359362

IUPAC(2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid
SMILESCc1c(C(=O)N[C@H](C(=O)O)C(C)C)nnn1-c1cccc2cnccc12
InChIInChI=1S/C18H19N5O3/c1-10(2)15(18(25)26)20-17(24)16-11(3)23(22-21-16)14-6-4-5-12-9-19-8-7-13(12)14/h4-10,15H,1-3H3,(H,20,24)(H,25,26)/t15-/m0/s1
InChIKeyODHDEZRFVNTBFV-HNNXBMFYSA-N
MW353.38 g/mol
LogP1.96
Rot. Bonds5

About (2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 119359362) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is (2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid
PubChem CID119359362
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name(2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid
SMILESCc1c(C(=O)N[C@H](C(=O)O)C(C)C)nnn1-c1cccc2cnccc12
InChIInChI=1S/C18H19N5O3/c1-10(2)15(18(25)26)20-17(24)16-11(3)23(22-21-16)14-6-4-5-12-9-19-8-7-13(12)14/h4-10,15H,1-3H3,(H,20,24)(H,25,26)/t15-/m0/s1
InChIKeyODHDEZRFVNTBFV-HNNXBMFYSA-N
XLogP1.96
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid
CID 120522017
(2R)-3-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]butanoic acid
CID 119368322
1-isoquinolin-5-yl-5-methyl-N-piperidin-3-yltriazole-4-carboxamide
CID 119427242
N-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide
CID 167942714
N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide
CID 111695865
3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid
CID 119170359
1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride
CID 119447508
1-isoquinolin-5-yl-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide
CID 120554698
1-isoquinolin-5-yl-5-methyl-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]triazole-4-carboxamide
CID 166221784
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone
CID 166202199
1-isoquinolin-5-yl-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide
CID 86901378
2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 61204115

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid (CID 119359362) is (2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid is Cc1c(C(=O)N[C@H](C(=O)O)C(C)C)nnn1-c1cccc2cnccc12.
What is the InChIKey of (2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is ODHDEZRFVNTBFV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-10(2)15(18(25)26)20-17(24)16-11(3)23(22-21-16)14-6-4-5-12-9-19-8-7-13(12)14/h4-10,15H,1-3H3,(H,20,24)(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 353.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119359362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).