2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid

C11H19N5O3 — CID 104686734

IUPAC2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
SMILESCC(CCCNC(=O)NCCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-8(10(17)18)3-2-5-12-11(19)13-6-4-9-14-7-15-16-9/h7-8H,2-6H2,1H3,(H,17,18)(H2,12,13,19)(H,14,15,16)
InChIKeyMOYIHLAZLLMIRU-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.15
Rot. Bonds8

About 2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid

2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid (PubChem CID 104686734) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
PubChem CID104686734
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
SMILESCC(CCCNC(=O)NCCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-8(10(17)18)3-2-5-12-11(19)13-6-4-9-14-7-15-16-9/h7-8H,2-6H2,1H3,(H,17,18)(H2,12,13,19)(H,14,15,16)
InChIKeyMOYIHLAZLLMIRU-UHFFFAOYSA-N
XLogP0.15
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptanamide
CID 65291250
(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
2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid
CID 64530195
3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
CID 64529603
(2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
CID 80756005
(2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid
CID 64530796
(2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64525694
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
4-hydroxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 79192690

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of 2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid (CID 104686734) is 2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid is CC(CCCNC(=O)NCCc1ncn[nH]1)C(=O)O.
What is the InChIKey of 2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is MOYIHLAZLLMIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-8(10(17)18)3-2-5-12-11(19)13-6-4-9-14-7-15-16-9/h7-8H,2-6H2,1H3,(H,17,18)(H2,12,13,19)(H,14,15,16).
What are the key properties of 2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid?
2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.15, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 104686734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).