2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid

C15H22N2O4 — CID 108900910

IUPAC2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCOc1cccc(CCNC(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C15H22N2O4/c1-10(2)13(14(18)19)17-15(20)16-8-7-11-5-4-6-12(9-11)21-3/h4-6,9-10,13H,7-8H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyQUBYMFODARSDOK-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.65
Rot. Bonds7

About 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid

2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 108900910) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid
PubChem CID108900910
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCOc1cccc(CCNC(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C15H22N2O4/c1-10(2)13(14(18)19)17-15(20)16-8-7-11-5-4-6-12(9-11)21-3/h4-6,9-10,13H,7-8H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyQUBYMFODARSDOK-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

(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 947246
2-[2-(3-methoxyphenyl)ethylcarbamoylamino]butanoic acid
CID 103996278
1-[2-(3-methoxyphenyl)ethyl]-3-(1-phenylethyl)urea
CID 86992683
(2S)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]pentanoic acid
CID 107843103
2-hydroxy-4-[2-(3-methoxyphenyl)ethylcarbamoylamino]butanoic acid
CID 107843133
methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
CID 3952798
2-bromo-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 107906044
2-chloro-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 103881563
(2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79009414
methyl 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanoate
CID 108901083
N-[2-(3-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240
3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 107843109

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid (CID 108900910) is 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid is COc1cccc(CCNC(=O)NC(C(=O)O)C(C)C)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is QUBYMFODARSDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(2)13(14(18)19)17-15(20)16-8-7-11-5-4-6-12(9-11)21-3/h4-6,9-10,13H,7-8H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid?
2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic 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 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 108900910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).