3-[benzoyl(ethyl)amino]-2-methylpropanoic acid

C13H17NO3 — CID 62827364

IUPAC3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-3-14(9-10(2)13(16)17)12(15)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,16,17)
InChIKeyVEVRXLGCSLPNMG-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.87
Rot. Bonds5

About 3-[benzoyl(ethyl)amino]-2-methylpropanoic acid

3-[benzoyl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 62827364) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-[benzoyl(ethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
PubChem CID62827364
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-3-14(9-10(2)13(16)17)12(15)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,16,17)
InChIKeyVEVRXLGCSLPNMG-UHFFFAOYSA-N
XLogP1.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[benzoyl(benzyl)amino]-2-methylpropanoic acid
CID 82324559
3-[(2-benzamidoacetyl)-ethylamino]-2-methylpropanoic acid
CID 62825581
3-[ethyl(pyridazine-4-carbonyl)amino]-2-methylpropanoic acid
CID 112555141
N-[1-[benzoyl(ethyl)amino]propan-2-yl]benzamide
CID 165355885
CID 174412487
CID 174412487
3-[ethyl-(6-methylpyridine-3-carbonyl)amino]-2-methylpropanoic acid
CID 62826642
tripotassium;N,N-diethylbenzamide;tritetrafluoroborate
CID 121234148
3-[ethyl-(2-methylpyridine-4-carbonyl)amino]-2-methylpropanoic acid
CID 106752591
3-[benzoyl(furan-2-ylmethyl)amino]-2-methylpropanoic acid
CID 82324557
3-[ethyl(phenoxycarbonyl)amino]-2-methylpropanoic acid
CID 62827922
3-[cyclopropyl-[4-(diethylcarbamoyl)benzoyl]amino]-2-methylpropanoic acid
CID 120689451
3-[(4-amino-3-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 55158896

Frequently Asked Questions

What is the IUPAC name of 3-[benzoyl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[benzoyl(ethyl)amino]-2-methylpropanoic acid (CID 62827364) is 3-[benzoyl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[benzoyl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[benzoyl(ethyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 3-[benzoyl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is VEVRXLGCSLPNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-14(9-10(2)13(16)17)12(15)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,16,17).
What are the key properties of 3-[benzoyl(ethyl)amino]-2-methylpropanoic acid?
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzoyl(ethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62827364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).