(2S)-4-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid

C9H14N4O3 — CID 78947631

IUPAC(2S)-4-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ncn[nH]1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-5(2)3-6(9(15)16)12-8(14)7-10-4-11-13-7/h4-6H,3H2,1-2H3,(H,12,14)(H,15,16)(H,10,11,13)/t6-/m0/s1
InChIKeyPMMWFNBKKUUQIX-LURJTMIESA-N
MW226.24 g/mol
LogP0.03
Rot. Bonds5

About (2S)-4-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid

(2S)-4-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid (PubChem CID 78947631) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is (2S)-4-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid
PubChem CID78947631
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name(2S)-4-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ncn[nH]1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-5(2)3-6(9(15)16)12-8(14)7-10-4-11-13-7/h4-6H,3H2,1-2H3,(H,12,14)(H,15,16)(H,10,11,13)/t6-/m0/s1
InChIKeyPMMWFNBKKUUQIX-LURJTMIESA-N
XLogP0.03
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid (CID 78947631) is (2S)-4-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid is CC(C)C[C@H](NC(=O)c1ncn[nH]1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid?
The InChIKey is PMMWFNBKKUUQIX-LURJTMIESA-N. The full InChI is InChI=1S/C9H14N4O3/c1-5(2)3-6(9(15)16)12-8(14)7-10-4-11-13-7/h4-6H,3H2,1-2H3,(H,12,14)(H,15,16)(H,10,11,13)/t6-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid?
(2S)-4-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid has a molecular weight of 226.24 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid is sourced from PubChem (CID 78947631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).