ethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate

C20H22N2O4 — CID 55394890

IUPACethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CC(NC(C)=O)c2ccccc2)c1
InChIInChI=1S/C20H22N2O4/c1-3-26-20(25)16-10-7-11-17(12-16)22-19(24)13-18(21-14(2)23)15-8-5-4-6-9-15/h4-12,18H,3,13H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyVEYJMLORCSUCLY-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.07
Rot. Bonds7

About ethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate

ethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate (PubChem CID 55394890) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate
PubChem CID55394890
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Nameethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CC(NC(C)=O)c2ccccc2)c1
InChIInChI=1S/C20H22N2O4/c1-3-26-20(25)16-10-7-11-17(12-16)22-19(24)13-18(21-14(2)23)15-8-5-4-6-9-15/h4-12,18H,3,13H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyVEYJMLORCSUCLY-UHFFFAOYSA-N
XLogP3.07
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-acetamido-N-(3-methylphenyl)-3-phenylpropanamide
CID 8713924
3-acetamido-N-(3-bromophenyl)-3-phenylpropanamide
CID 22107830
ethyl 3-(1-phenylpropylcarbamoylamino)benzoate
CID 3804159
N-[3-[(3-acetamido-3-phenylpropanoyl)amino]phenyl]butanamide
CID 87026147
ethyl 3-(3-benzamidobutanoylamino)benzoate
CID 46612606
ethyl 3-acetamidobenzoate
CID 700589
N-[(1S)-3-(3-acetylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 2464081
(3R)-3-acetamido-N-(3,4-dimethylphenyl)-3-phenylpropanamide
CID 8743897
ethyl 3-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoate
CID 48637923
ethyl 3-(benzhydrylamino)benzoate
CID 172748353
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl 3-(2-phenylpropanoylamino)benzoate
CID 54084497

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate?
The IUPAC name of ethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate (CID 55394890) is ethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate is CCOC(=O)c1cccc(NC(=O)CC(NC(C)=O)c2ccccc2)c1.
What is the InChIKey of ethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate?
The InChIKey is VEYJMLORCSUCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-26-20(25)16-10-7-11-17(12-16)22-19(24)13-18(21-14(2)23)15-8-5-4-6-9-15/h4-12,18H,3,13H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate?
ethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate is sourced from PubChem (CID 55394890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).