2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid

C12H21N5O3 — CID 116735023

IUPAC2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
SMILESCC(C)C(C)NC(=O)Cn1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C12H21N5O3/c1-7(2)8(3)14-11(18)6-17-5-9(15-16-17)4-10(13)12(19)20/h5,7-8,10H,4,6,13H2,1-3H3,(H,14,18)(H,19,20)
InChIKeyUXNVDYWFVRLTQI-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.61
Rot. Bonds7

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

2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid (PubChem CID 116735023) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
PubChem CID116735023
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
SMILESCC(C)C(C)NC(=O)Cn1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C12H21N5O3/c1-7(2)8(3)14-11(18)6-17-5-9(15-16-17)4-10(13)12(19)20/h5,7-8,10H,4,6,13H2,1-3H3,(H,14,18)(H,19,20)
InChIKeyUXNVDYWFVRLTQI-UHFFFAOYSA-N
XLogP-0.61
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 ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116734900
2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735160
2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
CID 91449127
5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid
CID 104538700
2-amino-3-(1-decyltriazol-4-yl)propanoic acid
CID 116735123
2-amino-3-[1-[3-(dimethylamino)propyl]triazol-4-yl]propanoic acid
CID 114526544
2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735124
2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107052617
2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid
CID 116734904
(2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride
CID 46944244
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid
CID 113314112
2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid
CID 116735139

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid (CID 116735023) is 2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid is CC(C)C(C)NC(=O)Cn1cc(CC(N)C(=O)O)nn1.
What is the InChIKey of 2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
The InChIKey is UXNVDYWFVRLTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-7(2)8(3)14-11(18)6-17-5-9(15-16-17)4-10(13)12(19)20/h5,7-8,10H,4,6,13H2,1-3H3,(H,14,18)(H,19,20).
What are the key properties of 2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid has a molecular weight of 283.33 g/mol, XLogP of -0.61, 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-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 116735023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).