methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate

C15H22N2O3 — CID 3952798

IUPACmethyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
SMILESCOC(=O)C(NC(=O)NCCc1ccccc1)C(C)C
InChIInChI=1S/C15H22N2O3/c1-11(2)13(14(18)20-3)17-15(19)16-10-9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H2,16,17,19)
InChIKeyWGQBLFJBMAUWGT-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.73
Rot. Bonds6

About methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate

methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate (PubChem CID 3952798) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
PubChem CID3952798
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
SMILESCOC(=O)C(NC(=O)NCCc1ccccc1)C(C)C
InChIInChI=1S/C15H22N2O3/c1-11(2)13(14(18)20-3)17-15(19)16-10-9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H2,16,17,19)
InChIKeyWGQBLFJBMAUWGT-UHFFFAOYSA-N
XLogP1.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 664807
methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate
CID 3571846
2-[2-(3-methoxyphenyl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 108900910
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid
CID 103927529
2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
CID 55544274
4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 119168687
methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate
CID 14442921
methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate
CID 3551359
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate?
The IUPAC name of methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate (CID 3952798) is methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate?
The canonical SMILES for methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate is COC(=O)C(NC(=O)NCCc1ccccc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate?
The InChIKey is WGQBLFJBMAUWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(2)13(14(18)20-3)17-15(19)16-10-9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H2,16,17,19).
What are the key properties of methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate?
methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate has a molecular weight of 278.35 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate is sourced from PubChem (CID 3952798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).