4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid

C10H16N6O4 — CID 64530595

IUPAC4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
SMILESNC(=O)CC(NC(=O)NCCCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H16N6O4/c11-7(17)4-6(9(18)19)15-10(20)12-3-1-2-8-13-5-14-16-8/h5-6H,1-4H2,(H2,11,17)(H,18,19)(H2,12,15,20)(H,13,14,16)
InChIKeyHOAXFAAYPTWBJR-UHFFFAOYSA-N
MW284.28 g/mol
LogP-1.63
Rot. Bonds8

About 4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid

4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid (PubChem CID 64530595) has the molecular formula C10H16N6O4 and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
PubChem CID64530595
Molecular FormulaC10H16N6O4
Molecular Weight284.28 g/mol
Exact Mass284.12
IUPAC Name4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
SMILESNC(=O)CC(NC(=O)NCCCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H16N6O4/c11-7(17)4-6(9(18)19)15-10(20)12-3-1-2-8-13-5-14-16-8/h5-6H,1-4H2,(H2,11,17)(H,18,19)(H2,12,15,20)(H,13,14,16)
InChIKeyHOAXFAAYPTWBJR-UHFFFAOYSA-N
XLogP-1.63
TPSA163.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 5-1.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64525694
(2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
CID 80756005
3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
CID 64529603
(2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid
CID 64530796
2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 104686734
(2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 106403863
(2S)-3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64523717
(2S)-2-amino-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 64531146
3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64526101
2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid
CID 107438866
2-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butanediamide
CID 64529554
3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64530002

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid (CID 64530595) is 4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid is NC(=O)CC(NC(=O)NCCCc1ncn[nH]1)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid?
The InChIKey is HOAXFAAYPTWBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O4/c11-7(17)4-6(9(18)19)15-10(20)12-3-1-2-8-13-5-14-16-8/h5-6H,1-4H2,(H2,11,17)(H,18,19)(H2,12,15,20)(H,13,14,16).
What are the key properties of 4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid?
4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid has a molecular weight of 284.28 g/mol, XLogP of -1.63, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 64530595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).