(2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid

C14H18N4O3 — CID 107563435

IUPAC(2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)c1ccc2c(c1)nnn2CC)C(=O)O
InChIInChI=1S/C14H18N4O3/c1-3-5-10(14(20)21)15-13(19)9-6-7-12-11(8-9)16-17-18(12)4-2/h6-8,10H,3-5H2,1-2H3,(H,15,19)(H,20,21)/t10-/m1/s1
InChIKeyKMSDISMTPQRSJF-SNVBAGLBSA-N
MW290.32 g/mol
LogP1.43
Rot. Bonds6

About (2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid

(2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid (PubChem CID 107563435) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid
PubChem CID107563435
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name(2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)c1ccc2c(c1)nnn2CC)C(=O)O
InChIInChI=1S/C14H18N4O3/c1-3-5-10(14(20)21)15-13(19)9-6-7-12-11(8-9)16-17-18(12)4-2/h6-8,10H,3-5H2,1-2H3,(H,15,19)(H,20,21)/t10-/m1/s1
InChIKeyKMSDISMTPQRSJF-SNVBAGLBSA-N
XLogP1.43
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid
CID 119223248
N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
2-(quinoxaline-6-carbonylamino)pentanoic acid
CID 62849348
N-[cyclopropyl(phenyl)methyl]-1-ethylbenzotriazole-5-carboxamide
CID 16580894
1-ethyl-N-hexylbenzotriazole-5-carboxamide
CID 51339254
1-ethyl-N-prop-2-ynylbenzotriazole-5-carboxamide
CID 30600317
1-ethyl-N-(3-hydroxy-2-methylpropyl)benzotriazole-5-carboxamide
CID 65031697
1-ethyl-N-(2-phenylphenyl)benzotriazole-5-carboxamide
CID 26727322
1-ethyl-N-(3-ethyl-2-hydroxypentyl)benzotriazole-5-carboxamide
CID 111115972
1-ethyl-N-(2,4,6-trimethylphenyl)benzotriazole-5-carboxamide
CID 26085870
1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide
CID 62520841
1-ethyl-N-(2-ethylphenyl)benzotriazole-5-carboxamide
CID 8839386

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid?
The IUPAC name of (2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid (CID 107563435) is (2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid is CCC[C@@H](NC(=O)c1ccc2c(c1)nnn2CC)C(=O)O.
What is the InChIKey of (2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid?
The InChIKey is KMSDISMTPQRSJF-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-5-10(14(20)21)15-13(19)9-6-7-12-11(8-9)16-17-18(12)4-2/h6-8,10H,3-5H2,1-2H3,(H,15,19)(H,20,21)/t10-/m1/s1.
What are the key properties of (2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid?
(2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 107563435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).