4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-methylpentanoic acid

C11H19N5O3 — CID 115459751

IUPAC4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Cn1cc(CN)nn1
InChIInChI=1S/C11H19N5O3/c1-11(2,4-3-10(18)19)13-9(17)7-16-6-8(5-12)14-15-16/h6H,3-5,7,12H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyKERCCHQUBVTQBM-UHFFFAOYSA-N
MW269.31 g/mol
LogP-0.50
Rot. Bonds7

About 4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-methylpentanoic acid

4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-methylpentanoic acid (PubChem CID 115459751) has the molecular formula C11H19N5O3 and a molecular weight of 269.31 g/mol. Its IUPAC name is 4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-methylpentanoic acid
PubChem CID115459751
Molecular FormulaC11H19N5O3
Molecular Weight269.31 g/mol
Exact Mass269.15
IUPAC Name4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Cn1cc(CN)nn1
InChIInChI=1S/C11H19N5O3/c1-11(2,4-3-10(18)19)13-9(17)7-16-6-8(5-12)14-15-16/h6H,3-5,7,12H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyKERCCHQUBVTQBM-UHFFFAOYSA-N
XLogP-0.50
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-dimethylpropyl)acetamide
CID 115459566
2-[4-(2-aminoethyl)triazol-1-yl]-N-tert-butylacetamide
CID 116642329
2-[4-(methylaminomethyl)triazol-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 66193662
2-[4-(aminomethyl)triazol-1-yl]-N-(3-methylbut-2-enyl)acetamide
CID 106186838
3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-N,2,2-trimethylpropanamide
CID 106276726
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid
CID 113314112
2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-(2-methylbutan-2-yl)acetamide
CID 113314194
2-[4-(aminomethyl)triazol-1-yl]-N-(ethylcarbamoyl)acetamide
CID 62054135
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate
CID 115459166
6-[4-(aminomethyl)triazol-1-yl]hexanoic acid
CID 132577398
2-[4-(aminomethyl)triazol-1-yl]-N-cyclooctylacetamide
CID 115458881
2-[4-(aminomethyl)triazol-1-yl]-N-cycloheptylacetamide
CID 55029706

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-methylpentanoic acid (CID 115459751) is 4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)Cn1cc(CN)nn1.
What is the InChIKey of 4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is KERCCHQUBVTQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-11(2,4-3-10(18)19)13-9(17)7-16-6-8(5-12)14-15-16/h6H,3-5,7,12H2,1-2H3,(H,13,17)(H,18,19).
What are the key properties of 4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-methylpentanoic acid?
4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 269.31 g/mol, XLogP of -0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 115459751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).