methyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate

C20H22N2O4 — CID 8920175

IUPACmethyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[C@@H](NC(C)=O)c2ccccc2)c1
InChIInChI=1S/C20H22N2O4/c1-13-9-10-16(20(25)26-3)11-17(13)22-19(24)12-18(21-14(2)23)15-7-5-4-6-8-15/h4-11,18H,12H2,1-3H3,(H,21,23)(H,22,24)/t18-/m1/s1
InChIKeyWMVFPJRVSAHLQR-GOSISDBHSA-N
MW354.41 g/mol
LogP2.99
Rot. Bonds6

About methyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate

methyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate (PubChem CID 8920175) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate
PubChem CID8920175
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[C@@H](NC(C)=O)c2ccccc2)c1
InChIInChI=1S/C20H22N2O4/c1-13-9-10-16(20(25)26-3)11-17(13)22-19(24)12-18(21-14(2)23)15-7-5-4-6-8-15/h4-11,18H,12H2,1-3H3,(H,21,23)(H,22,24)/t18-/m1/s1
InChIKeyWMVFPJRVSAHLQR-GOSISDBHSA-N
XLogP2.99
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate
CID 55531525
(3R)-3-acetamido-N-(2-methylphenyl)-3-phenylpropanamide
CID 2599103
3-acetamido-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]-3-phenylpropanamide
CID 55762719
(3R)-3-acetamido-N-(3,4-dimethylphenyl)-3-phenylpropanamide
CID 8743897
(3S)-3-acetamido-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 41075346
(3S)-3-acetamido-N-(4-chloro-2-methoxy-5-methylphenyl)-3-phenylpropanamide
CID 2564213
3-acetamido-N-(4-fluoro-2-methylphenyl)-3-phenylpropanamide
CID 4792587
3-acetamido-N-(2-hydroxyphenyl)-3-phenylpropanamide
CID 78796655
ethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate
CID 55394890
3-acetamido-N-(5-chloro-2-methylphenyl)-3-(4-chlorophenyl)propanamide
CID 51195326
3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-N-cyclopropyl-4-methylbenzamide
CID 55786201
(3R)-3-acetamido-N-(3-chloro-4-methylphenyl)-3-phenylpropanamide
CID 2665891

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate (CID 8920175) is methyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)C[C@@H](NC(C)=O)c2ccccc2)c1.
What is the InChIKey of methyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate?
The InChIKey is WMVFPJRVSAHLQR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-9-10-16(20(25)26-3)11-17(13)22-19(24)12-18(21-14(2)23)15-7-5-4-6-8-15/h4-11,18H,12H2,1-3H3,(H,21,23)(H,22,24)/t18-/m1/s1.
What are the key properties of methyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate?
methyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate has a molecular weight of 354.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate is sourced from PubChem (CID 8920175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).