3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid

C15H22N2O4 — CID 107843109

IUPAC3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
SMILESCOc1cccc(CCNC(=O)NCC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H22N2O4/c1-15(2,13(18)19)10-17-14(20)16-8-7-11-5-4-6-12(9-11)21-3/h4-6,9H,7-8,10H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyAGJKTUFSXIKSMX-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.65
Rot. Bonds7

About 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid

3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid (PubChem CID 107843109) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
PubChem CID107843109
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
SMILESCOc1cccc(CCNC(=O)NCC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H22N2O4/c1-15(2,13(18)19)10-17-14(20)16-8-7-11-5-4-6-12(9-11)21-3/h4-6,9H,7-8,10H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyAGJKTUFSXIKSMX-UHFFFAOYSA-N
XLogP1.65
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanoate
CID 108901083
1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108900991
2-hydroxy-4-[2-(3-methoxyphenyl)ethylcarbamoylamino]butanoic acid
CID 107843133
1-[2-(3-hydroxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 60602886
1-(2,6-difluorophenyl)-3-[2-(3-methoxyphenyl)ethyl]urea
CID 108900965
N-[2-(3-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240
1-[2-(4-methoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 51290894
5-[2-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 106703116
4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107855890
1-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]urea
CID 108867745
phenyl N-[2-(3-methoxyphenyl)ethyl]carbamate
CID 110755565
1-[2-(3-methoxyphenyl)ethyl]-3-[(1-phenylcyclopropyl)methyl]urea
CID 113213849

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid (CID 107843109) is 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid is COc1cccc(CCNC(=O)NCC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is AGJKTUFSXIKSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,13(18)19)10-17-14(20)16-8-7-11-5-4-6-12(9-11)21-3/h4-6,9H,7-8,10H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid?
3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 107843109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).