(2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

C21H24N2O4 — CID 16591675

IUPAC(2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OC(C(N)=O)c2ccccc2)C(C)C)c1
InChIInChI=1S/C21H24N2O4/c1-13(2)17(23-20(25)16-11-7-8-14(3)12-16)21(26)27-18(19(22)24)15-9-5-4-6-10-15/h4-13,17-18H,1-3H3,(H2,22,24)(H,23,25)/t17-,18?/m0/s1
InChIKeyYSZVWSWDBDTLBA-ZENAZSQFSA-N
MW368.43 g/mol
LogP2.52
Rot. Bonds7

About (2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

(2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (PubChem CID 16591675) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
PubChem CID16591675
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OC(C(N)=O)c2ccccc2)C(C)C)c1
InChIInChI=1S/C21H24N2O4/c1-13(2)17(23-20(25)16-11-7-8-14(3)12-16)21(26)27-18(19(22)24)15-9-5-4-6-10-15/h4-13,17-18H,1-3H3,(H2,22,24)(H,23,25)/t17-,18?/m0/s1
InChIKeyYSZVWSWDBDTLBA-ZENAZSQFSA-N
XLogP2.52
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate with MolForge

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Related Compounds

(2-amino-2-oxo-1-phenylethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 16591629
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 46808606
[1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 18275173
cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16564591
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 18276104
[2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55305966
dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 91730498
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 46543860
(2-oxo-1,2-diphenylethyl) 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 3985169
3-methyl-N-(3-methylbutan-2-yl)benzamide
CID 18712138
3-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94665537
3-methyl-N-[3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51148319

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (CID 16591675) is (2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is Cc1cccc(C(=O)N[C@H](C(=O)OC(C(N)=O)c2ccccc2)C(C)C)c1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The InChIKey is YSZVWSWDBDTLBA-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13(2)17(23-20(25)16-11-7-8-14(3)12-16)21(26)27-18(19(22)24)15-9-5-4-6-10-15/h4-13,17-18H,1-3H3,(H2,22,24)(H,23,25)/t17-,18?/m0/s1.
What are the key properties of (2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
(2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate has a molecular weight of 368.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 16591675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).