(3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid

C17H20N4O3 — CID 124693975

IUPAC(3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@@H](CC(=O)O)NC(=O)Cn1cc(C2CC2)nn1
InChIInChI=1S/C17H20N4O3/c1-11-4-2-3-5-13(11)14(8-17(23)24)18-16(22)10-21-9-15(19-20-21)12-6-7-12/h2-5,9,12,14H,6-8,10H2,1H3,(H,18,22)(H,23,24)/t14-/m1/s1
InChIKeyXASKGFQHINULDF-CQSZACIVSA-N
MW328.37 g/mol
LogP1.80
Rot. Bonds7

About (3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid

(3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 124693975) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID124693975
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@@H](CC(=O)O)NC(=O)Cn1cc(C2CC2)nn1
InChIInChI=1S/C17H20N4O3/c1-11-4-2-3-5-13(11)14(8-17(23)24)18-16(22)10-21-9-15(19-20-21)12-6-7-12/h2-5,9,12,14H,6-8,10H2,1H3,(H,18,22)(H,23,24)/t14-/m1/s1
InChIKeyXASKGFQHINULDF-CQSZACIVSA-N
XLogP1.80
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid with MolForge

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Related Compounds

(3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 129415150
(3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 98271190
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
(3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid
CID 125136898
(3R)-3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 99851599
3-[(1-tert-butylpyrazole-4-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 86782573
(3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid
CID 124693717
3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 120532107
3-[(1-cyclopentylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 86782572
(3S)-3-[(2-cyclopentyl-3-oxo-1H-pyrazole-5-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 90093650
(3S)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 71458888
3-(2-ethylbutanoylamino)-3-(2-methylphenyl)propanoic acid
CID 120606642

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid (CID 124693975) is (3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@@H](CC(=O)O)NC(=O)Cn1cc(C2CC2)nn1.
What is the InChIKey of (3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is XASKGFQHINULDF-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11-4-2-3-5-13(11)14(8-17(23)24)18-16(22)10-21-9-15(19-20-21)12-6-7-12/h2-5,9,12,14H,6-8,10H2,1H3,(H,18,22)(H,23,24)/t14-/m1/s1.
What are the key properties of (3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid?
(3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 328.37 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 124693975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).