2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid

C11H18N4O3 — CID 104682582

IUPAC2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid
SMILESCC(CCCNC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-9(11(17)18)3-2-5-12-10(16)4-7-15-8-6-13-14-15/h6,8-9H,2-5,7H2,1H3,(H,12,16)(H,17,18)
InChIKeyWKTNFUPOGOOAHB-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.29
Rot. Bonds8

About 2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid

2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid (PubChem CID 104682582) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid
PubChem CID104682582
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid
SMILESCC(CCCNC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-9(11(17)18)3-2-5-12-10(16)4-7-15-8-6-13-14-15/h6,8-9H,2-5,7H2,1H3,(H,12,16)(H,17,18)
InChIKeyWKTNFUPOGOOAHB-UHFFFAOYSA-N
XLogP0.29
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(ethylamino)propyl]-3-(triazol-1-yl)propanamide
CID 43601596
2-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 43211063
N-[2-methyl-3-(methylamino)propyl]-3-(triazol-1-yl)propanamide
CID 81479457
2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 66173368
(2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid
CID 107146507
2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 115427037
2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide
CID 119069659
4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
CID 43107767
2-methyl-5-[3-(2-oxo-1-pyridinyl)propanoylamino]pentanoic acid
CID 104681861
2-methyl-5-(pentanoylamino)pentanoic acid
CID 104682493
N-but-3-yn-2-yl-3-(triazol-1-yl)propanamide
CID 114389728
2-methyl-6-(3-pyrazol-1-ylpropanoylamino)heptanoic acid
CID 65285915

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid?
The IUPAC name of 2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid (CID 104682582) is 2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid is CC(CCCNC(=O)CCn1ccnn1)C(=O)O.
What is the InChIKey of 2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid?
The InChIKey is WKTNFUPOGOOAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-9(11(17)18)3-2-5-12-10(16)4-7-15-8-6-13-14-15/h6,8-9H,2-5,7H2,1H3,(H,12,16)(H,17,18).
What are the key properties of 2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid?
2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 104682582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).