ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate

C21H25NO4 — CID 7045180

IUPACethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1ccc(OCC)cc1)c1ccc(C)cc1
InChIInChI=1S/C21H25NO4/c1-4-25-18-12-10-17(11-13-18)21(24)22-19(14-20(23)26-5-2)16-8-6-15(3)7-9-16/h6-13,19H,4-5,14H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyDCTCPGXAWATBQB-IBGZPJMESA-N
MW355.43 g/mol
LogP3.82
Rot. Bonds8

About ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate

ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate (PubChem CID 7045180) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate
PubChem CID7045180
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1ccc(OCC)cc1)c1ccc(C)cc1
InChIInChI=1S/C21H25NO4/c1-4-25-18-12-10-17(11-13-18)21(24)22-19(14-20(23)26-5-2)16-8-6-15(3)7-9-16/h6-13,19H,4-5,14H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyDCTCPGXAWATBQB-IBGZPJMESA-N
XLogP3.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate
CID 7310443
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310480
ethyl 3-[(4-ethoxybenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55880256
(3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044731
ethyl (3S)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7044467
(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid
CID 717563
ethyl 3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoate
CID 3541433
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7045147
ethyl 3-[(3-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 3534137
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
ethyl (3S)-3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310542
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-ethoxybenzamide
CID 110004555

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate (CID 7045180) is ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate is CCOC(=O)C[C@H](NC(=O)c1ccc(OCC)cc1)c1ccc(C)cc1.
What is the InChIKey of ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate?
The InChIKey is DCTCPGXAWATBQB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-25-18-12-10-17(11-13-18)21(24)22-19(14-20(23)26-5-2)16-8-6-15(3)7-9-16/h6-13,19H,4-5,14H2,1-3H3,(H,22,24)/t19-/m0/s1.
What are the key properties of ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate?
ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate has a molecular weight of 355.43 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 7045180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).