ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate

C21H24ClNO3 — CID 7310535

IUPACethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate
SMILESCCOC(=O)C[C@H](NC(=O)CCCc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C21H24ClNO3/c1-2-26-21(25)15-19(17-12-6-7-13-18(17)22)23-20(24)14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13,19H,2,8,11,14-15H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyKGKXEOLWTULDCF-IBGZPJMESA-N
MW373.88 g/mol
LogP4.47
Rot. Bonds9

About ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate

ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate (PubChem CID 7310535) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate
PubChem CID7310535
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Nameethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate
SMILESCCOC(=O)C[C@H](NC(=O)CCCc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C21H24ClNO3/c1-2-26-21(25)15-19(17-12-6-7-13-18(17)22)23-20(24)14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13,19H,2,8,11,14-15H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyKGKXEOLWTULDCF-IBGZPJMESA-N
XLogP4.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-(2-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate
CID 7310519
(4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate
CID 42584039
methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate
CID 86871718
methyl 3-(2-chlorophenyl)-3-[3-(4-methoxyphenyl)propanoylamino]propanoate
CID 51256852
ethyl (3R)-3-(2-chlorophenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 7045199
ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate
CID 5010923
methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate
CID 55474500
ethyl (3S)-3-(2-chlorophenyl)-3-[(2-fluorobenzoyl)amino]propanoate
CID 7310515
ethyl (3R)-3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 7045197
3-(2-chlorophenyl)-3-[(2-ethoxyacetyl)amino]propanoic acid
CID 71896146
methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 58143336
ethyl 3-(2-chlorophenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 5164713

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate?
The IUPAC name of ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate (CID 7310535) is ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate.
What is the SMILES notation for ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate?
The canonical SMILES for ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate is CCOC(=O)C[C@H](NC(=O)CCCc1ccccc1)c1ccccc1Cl.
What is the InChIKey of ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate?
The InChIKey is KGKXEOLWTULDCF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-2-26-21(25)15-19(17-12-6-7-13-18(17)22)23-20(24)14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13,19H,2,8,11,14-15H2,1H3,(H,23,24)/t19-/m0/s1.
What are the key properties of ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate?
ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate has a molecular weight of 373.88 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate is sourced from PubChem (CID 7310535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).