(2S)-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-methylbutanoic acid

C8H13N5O3 — CID 62792317

IUPAC(2S)-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1nc(N)n[nH]1)C(=O)O
InChIInChI=1S/C8H13N5O3/c1-3(2)4(7(15)16)10-6(14)5-11-8(9)13-12-5/h3-4H,1-2H3,(H,10,14)(H,15,16)(H3,9,11,12,13)/t4-/m0/s1
InChIKeyGWZMSBIVURJFIG-BYPYZUCNSA-N
MW227.22 g/mol
LogP-0.77
Rot. Bonds4

About (2S)-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 62792317) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is (2S)-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-methylbutanoic acid
PubChem CID62792317
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name(2S)-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1nc(N)n[nH]1)C(=O)O
InChIInChI=1S/C8H13N5O3/c1-3(2)4(7(15)16)10-6(14)5-11-8(9)13-12-5/h3-4H,1-2H3,(H,10,14)(H,15,16)(H3,9,11,12,13)/t4-/m0/s1
InChIKeyGWZMSBIVURJFIG-BYPYZUCNSA-N
XLogP-0.77
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-methylbutanoic acid (CID 62792317) is (2S)-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1nc(N)n[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is GWZMSBIVURJFIG-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-3(2)4(7(15)16)10-6(14)5-11-8(9)13-12-5/h3-4H,1-2H3,(H,10,14)(H,15,16)(H3,9,11,12,13)/t4-/m0/s1.
What are the key properties of (2S)-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 62792317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).