(2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid

C9H14N6O4 — CID 64525694

IUPAC(2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
SMILESNC(=O)C[C@H](NC(=O)NCCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C9H14N6O4/c10-6(16)3-5(8(17)18)14-9(19)11-2-1-7-12-4-13-15-7/h4-5H,1-3H2,(H2,10,16)(H,17,18)(H2,11,14,19)(H,12,13,15)/t5-/m0/s1
InChIKeyKNFPWITYRLXWIP-YFKPBYRVSA-N
MW270.25 g/mol
LogP-2.03
Rot. Bonds7

About (2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid

(2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 64525694) has the molecular formula C9H14N6O4 and a molecular weight of 270.25 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
PubChem CID64525694
Molecular FormulaC9H14N6O4
Molecular Weight270.25 g/mol
Exact Mass270.11
IUPAC Name(2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
SMILESNC(=O)C[C@H](NC(=O)NCCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C9H14N6O4/c10-6(16)3-5(8(17)18)14-9(19)11-2-1-7-12-4-13-15-7/h4-5H,1-3H2,(H2,10,16)(H,17,18)(H2,11,14,19)(H,12,13,15)/t5-/m0/s1
InChIKeyKNFPWITYRLXWIP-YFKPBYRVSA-N
XLogP-2.03
TPSA163.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-2.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
CID 64530595
(2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
CID 80756005
(2S)-3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64523717
3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64526101
3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64530002
(2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 106403863
2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 104686734
(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 63714896
4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
CID 64525907
(2R)-4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
CID 107828062
3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
CID 64529603
4-amino-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 80689101

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid (CID 64525694) is (2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid is NC(=O)C[C@H](NC(=O)NCCc1ncn[nH]1)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is KNFPWITYRLXWIP-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H14N6O4/c10-6(16)3-5(8(17)18)14-9(19)11-2-1-7-12-4-13-15-7/h4-5H,1-3H2,(H2,10,16)(H,17,18)(H2,11,14,19)(H,12,13,15)/t5-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
(2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 270.25 g/mol, XLogP of -2.03, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 64525694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).