(2R)-3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid

C18H22N4O3 — CID 124689371

IUPAC(2R)-3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid
SMILESCc1ccc(-n2nnc(C(=O)N(C[C@@H](C)C(=O)O)C3CC3)c2C)cc1
InChIInChI=1S/C18H22N4O3/c1-11-4-6-15(7-5-11)22-13(3)16(19-20-22)17(23)21(14-8-9-14)10-12(2)18(24)25/h4-7,12,14H,8-10H2,1-3H3,(H,24,25)/t12-/m1/s1
InChIKeyGQLZFSNDWPAMBN-GFCCVEGCSA-N
MW342.40 g/mol
LogP2.21
Rot. Bonds6

About (2R)-3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid

(2R)-3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 124689371) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2R)-3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid
PubChem CID124689371
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(2R)-3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid
SMILESCc1ccc(-n2nnc(C(=O)N(C[C@@H](C)C(=O)O)C3CC3)c2C)cc1
InChIInChI=1S/C18H22N4O3/c1-11-4-6-15(7-5-11)22-13(3)16(19-20-22)17(23)21(14-8-9-14)10-12(2)18(24)25/h4-7,12,14H,8-10H2,1-3H3,(H,24,25)/t12-/m1/s1
InChIKeyGQLZFSNDWPAMBN-GFCCVEGCSA-N
XLogP2.21
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)pyrazole-3-carbonyl]amino]-2-methylpropanoic acid
CID 120535230
2-[cyclopropyl-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]amino]propanoic acid
CID 119203581
3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119228012
4-methyl-2-[[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
CID 119253620
(2R)-3-[cyclopropyl-(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 95540195
2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid
CID 119195533
5-methyl-N-[2-(methylamino)propyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 120829414
3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid
CID 119170359
N,5-dimethyl-1-phenyl-N-(1-propan-2-ylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride
CID 171671163
(2R)-3-[cyclopropyl-(3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 95539938
(2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid
CID 97337600
3-[cyclopropyl-[4-(diethylcarbamoyl)benzoyl]amino]-2-methylpropanoic acid
CID 120689451

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid (CID 124689371) is (2R)-3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid is Cc1ccc(-n2nnc(C(=O)N(C[C@@H](C)C(=O)O)C3CC3)c2C)cc1.
What is the InChIKey of (2R)-3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is GQLZFSNDWPAMBN-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11-4-6-15(7-5-11)22-13(3)16(19-20-22)17(23)21(14-8-9-14)10-12(2)18(24)25/h4-7,12,14H,8-10H2,1-3H3,(H,24,25)/t12-/m1/s1.
What are the key properties of (2R)-3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid?
(2R)-3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 342.40 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 124689371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).