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

C10H17N5O4 — CID 64529603

IUPAC3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
SMILESCC(O)C(NC(=O)NCCCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H17N5O4/c1-6(16)8(9(17)18)14-10(19)11-4-2-3-7-12-5-13-15-7/h5-6,8,16H,2-4H2,1H3,(H,17,18)(H2,11,14,19)(H,12,13,15)
InChIKeyNIDVGEVCWLXMDJ-UHFFFAOYSA-N
MW271.28 g/mol
LogP-1.13
Rot. Bonds7

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

3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid (PubChem CID 64529603) has the molecular formula C10H17N5O4 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
PubChem CID64529603
Molecular FormulaC10H17N5O4
Molecular Weight271.28 g/mol
Exact Mass271.13
IUPAC Name3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
SMILESCC(O)C(NC(=O)NCCCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H17N5O4/c1-6(16)8(9(17)18)14-10(19)11-4-2-3-7-12-5-13-15-7/h5-6,8,16H,2-4H2,1H3,(H,17,18)(H2,11,14,19)(H,12,13,15)
InChIKeyNIDVGEVCWLXMDJ-UHFFFAOYSA-N
XLogP-1.13
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 5-1.13
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

3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64530002
(2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid
CID 64530796
(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
(2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
CID 80756005
4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
CID 64530595
2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 64547511
2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 104686734
4-hydroxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 79192690
(2S)-2-amino-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 64531146
propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
CID 64530259
2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide
CID 64547456

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid (CID 64529603) is 3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid is CC(O)C(NC(=O)NCCCc1ncn[nH]1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid?
The InChIKey is NIDVGEVCWLXMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O4/c1-6(16)8(9(17)18)14-10(19)11-4-2-3-7-12-5-13-15-7/h5-6,8,16H,2-4H2,1H3,(H,17,18)(H2,11,14,19)(H,12,13,15).
What are the key properties of 3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid?
3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid has a molecular weight of 271.28 g/mol, XLogP of -1.13, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 64529603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).