(2S)-2-[(1,5-dimethyltriazole-4-carbonyl)amino]-4-methylpentanoic acid

C11H18N4O3 — CID 119362124

IUPAC(2S)-2-[(1,5-dimethyltriazole-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)nnn1C
InChIInChI=1S/C11H18N4O3/c1-6(2)5-8(11(17)18)12-10(16)9-7(3)15(4)14-13-9/h6,8H,5H2,1-4H3,(H,12,16)(H,17,18)/t8-/m0/s1
InChIKeyCSBFWWPTBDSMOI-QMMMGPOBSA-N
MW254.29 g/mol
LogP0.35
Rot. Bonds5

About (2S)-2-[(1,5-dimethyltriazole-4-carbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(1,5-dimethyltriazole-4-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 119362124) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2S)-2-[(1,5-dimethyltriazole-4-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,5-dimethyltriazole-4-carbonyl)amino]-4-methylpentanoic acid
PubChem CID119362124
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name(2S)-2-[(1,5-dimethyltriazole-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)nnn1C
InChIInChI=1S/C11H18N4O3/c1-6(2)5-8(11(17)18)12-10(16)9-7(3)15(4)14-13-9/h6,8H,5H2,1-4H3,(H,12,16)(H,17,18)/t8-/m0/s1
InChIKeyCSBFWWPTBDSMOI-QMMMGPOBSA-N
XLogP0.35
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,5-dimethyltriazole-4-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1,5-dimethyltriazole-4-carbonyl)amino]-4-methylpentanoic acid (CID 119362124) is (2S)-2-[(1,5-dimethyltriazole-4-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1,5-dimethyltriazole-4-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1,5-dimethyltriazole-4-carbonyl)amino]-4-methylpentanoic acid is Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)nnn1C.
What is the InChIKey of (2S)-2-[(1,5-dimethyltriazole-4-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is CSBFWWPTBDSMOI-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-6(2)5-8(11(17)18)12-10(16)9-7(3)15(4)14-13-9/h6,8H,5H2,1-4H3,(H,12,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(1,5-dimethyltriazole-4-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(1,5-dimethyltriazole-4-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,5-dimethyltriazole-4-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119362124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).