2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid

C12H20N4O3 — CID 107461608

IUPAC2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid
SMILESCCC(CC)NC(=O)C(C)n1cc(CC(=O)O)nn1
InChIInChI=1S/C12H20N4O3/c1-4-9(5-2)13-12(19)8(3)16-7-10(14-15-16)6-11(17)18/h7-9H,4-6H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyRYCYEPUIAMWLPI-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.77
Rot. Bonds7

About 2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid

2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid (PubChem CID 107461608) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid
PubChem CID107461608
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid
SMILESCCC(CC)NC(=O)C(C)n1cc(CC(=O)O)nn1
InChIInChI=1S/C12H20N4O3/c1-4-9(5-2)13-12(19)8(3)16-7-10(14-15-16)6-11(17)18/h7-9H,4-6H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyRYCYEPUIAMWLPI-UHFFFAOYSA-N
XLogP0.77
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-pentan-3-yltriazol-4-yl)acetic acid
CID 107461337
2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid
CID 116735197
2-[4-(methylaminomethyl)triazol-1-yl]-N-propan-2-ylpropanamide
CID 66214641
2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid
CID 107461826
2-[4-(hydroxymethyl)triazol-1-yl]-N-propylpropanamide
CID 62400159
2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylpropanamide
CID 66194489
2-[1-[2-(butan-2-ylamino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461255
(2S)-2-[4-(phenoxymethyl)triazol-1-yl]-N-propan-2-ylpropanamide
CID 124938453
2-[4-(aminomethyl)triazol-1-yl]-N-(2,6-diethylphenyl)propanamide
CID 82202074
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-pentan-2-ylpropanamide
CID 81444584
1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid
CID 55134228
N-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide
CID 66213981

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid (CID 107461608) is 2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid is CCC(CC)NC(=O)C(C)n1cc(CC(=O)O)nn1.
What is the InChIKey of 2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid?
The InChIKey is RYCYEPUIAMWLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-9(5-2)13-12(19)8(3)16-7-10(14-15-16)6-11(17)18/h7-9H,4-6H2,1-3H3,(H,13,19)(H,17,18).
What are the key properties of 2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid?
2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid has a molecular weight of 268.32 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).