2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid

C12H21N5O3 — CID 116735197

IUPAC2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid
SMILESCCC(C)NC(=O)C(C)n1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C12H21N5O3/c1-4-7(2)14-11(18)8(3)17-6-9(15-16-17)5-10(13)12(19)20/h6-8,10H,4-5,13H2,1-3H3,(H,14,18)(H,19,20)
InChIKeyJOUKVCQQFPHHOH-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.29
Rot. Bonds7

About 2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid

2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid (PubChem CID 116735197) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid
PubChem CID116735197
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid
SMILESCCC(C)NC(=O)C(C)n1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C12H21N5O3/c1-4-7(2)14-11(18)8(3)17-6-9(15-16-17)5-10(13)12(19)20/h6-8,10H,4-5,13H2,1-3H3,(H,14,18)(H,19,20)
InChIKeyJOUKVCQQFPHHOH-UHFFFAOYSA-N
XLogP-0.29
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-[1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid
CID 116735018
2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid
CID 107461608
N-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide
CID 66213981
1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid
CID 55134228
2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
CID 91449127
2-amino-3-(1-decyltriazol-4-yl)propanoic acid
CID 116735123
2-[4-(aminomethyl)triazol-1-yl]-N-(2,6-diethylphenyl)propanamide
CID 82202074
2-[4-(methylaminomethyl)triazol-1-yl]-N-propan-2-ylpropanamide
CID 66214641
2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735023
2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid
CID 116735117
2-[4-(hydroxymethyl)triazol-1-yl]-N-propylpropanamide
CID 62400159
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-pentan-2-ylpropanamide
CID 81444584

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid (CID 116735197) is 2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid is CCC(C)NC(=O)C(C)n1cc(CC(N)C(=O)O)nn1.
What is the InChIKey of 2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid?
The InChIKey is JOUKVCQQFPHHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-4-7(2)14-11(18)8(3)17-6-9(15-16-17)5-10(13)12(19)20/h6-8,10H,4-5,13H2,1-3H3,(H,14,18)(H,19,20).
What are the key properties of 2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid has a molecular weight of 283.33 g/mol, XLogP of -0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 116735197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).