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

C13H17NO4 — CID 62827922

IUPAC3-[ethyl(phenoxycarbonyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Oc1ccccc1
InChIInChI=1S/C13H17NO4/c1-3-14(9-10(2)12(15)16)13(17)18-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,15,16)
InChIKeyBHYGUWLHKYCOQY-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.23
Rot. Bonds5

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

3-[ethyl(phenoxycarbonyl)amino]-2-methylpropanoic acid (PubChem CID 62827922) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[ethyl(phenoxycarbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(phenoxycarbonyl)amino]-2-methylpropanoic acid
PubChem CID62827922
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[ethyl(phenoxycarbonyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Oc1ccccc1
InChIInChI=1S/C13H17NO4/c1-3-14(9-10(2)12(15)16)13(17)18-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,15,16)
InChIKeyBHYGUWLHKYCOQY-UHFFFAOYSA-N
XLogP2.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
(4-benzylphenyl) N,N-diethylcarbamate
CID 22414998
3-[(2-benzamidoacetyl)-ethylamino]-2-methylpropanoic acid
CID 62825581
3-[ethyl(1-phenylpropylcarbamoyl)amino]-2-methylpropanoic acid
CID 62854117
3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 62853763
phenyl N-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-N-ethylcarbamate
CID 58078960
3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851934
3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid
CID 62852293
3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid
CID 62825771
phenyl N-ethyl-N-[(3-fluorophenyl)methyl]carbamate
CID 60655409
3-[ethyl-(2-pyridin-2-ylacetyl)amino]-2-methylpropanoic acid
CID 55123242
2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid
CID 54925597

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(phenoxycarbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(phenoxycarbonyl)amino]-2-methylpropanoic acid (CID 62827922) is 3-[ethyl(phenoxycarbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(phenoxycarbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(phenoxycarbonyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)Oc1ccccc1.
What is the InChIKey of 3-[ethyl(phenoxycarbonyl)amino]-2-methylpropanoic acid?
The InChIKey is BHYGUWLHKYCOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-14(9-10(2)12(15)16)13(17)18-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,15,16).
What are the key properties of 3-[ethyl(phenoxycarbonyl)amino]-2-methylpropanoic acid?
3-[ethyl(phenoxycarbonyl)amino]-2-methylpropanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(phenoxycarbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62827922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).