(2S)-4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid

C11H18N4O3 — CID 28788893

IUPAC(2S)-4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-8(2)5-9(11(17)18)14-10(16)3-4-15-7-12-6-13-15/h6-9H,3-5H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyHHYLIUKPQQMMNV-VIFPVBQESA-N
MW254.29 g/mol
LogP0.28
Rot. Bonds7

About (2S)-4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid

(2S)-4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid (PubChem CID 28788893) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2S)-4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
PubChem CID28788893
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name(2S)-4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-8(2)5-9(11(17)18)14-10(16)3-4-15-7-12-6-13-15/h6-9H,3-5H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyHHYLIUKPQQMMNV-VIFPVBQESA-N
XLogP0.28
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid (CID 28788893) is (2S)-4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid is CC(C)C[C@H](NC(=O)CCn1cncn1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid?
The InChIKey is HHYLIUKPQQMMNV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N4O3/c1-8(2)5-9(11(17)18)14-10(16)3-4-15-7-12-6-13-15/h6-9H,3-5H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid?
(2S)-4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 28788893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).