ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate

C26H28FNO2 — CID 15453755

IUPACethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@@H](c1cccc(F)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C26H28FNO2/c1-3-30-26(29)18-25(23-15-10-16-24(27)17-23)28(19-21-11-6-4-7-12-21)20(2)22-13-8-5-9-14-22/h4-17,20,25H,3,18-19H2,1-2H3/t20-,25+/m1/s1
InChIKeyMCOXVMWFHVLEJI-NLFFAJNJSA-N
MW405.51 g/mol
LogP6.08
Rot. Bonds9

About ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate

ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate (PubChem CID 15453755) has the molecular formula C26H28FNO2 and a molecular weight of 405.51 g/mol. Its IUPAC name is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate
PubChem CID15453755
Molecular FormulaC26H28FNO2
Molecular Weight405.51 g/mol
Exact Mass405.21
IUPAC Nameethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@@H](c1cccc(F)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C26H28FNO2/c1-3-30-26(29)18-25(23-15-10-16-24(27)17-23)28(19-21-11-6-4-7-12-21)20(2)22-13-8-5-9-14-22/h4-17,20,25H,3,18-19H2,1-2H3/t20-,25+/m1/s1
InChIKeyMCOXVMWFHVLEJI-NLFFAJNJSA-N
XLogP6.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981
N-Benzylmethylphenidate
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Methyl N,N-dibenzyl-L-phenylalaninate
CID 15297227
3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride
CID 14182339
ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate
CID 42627992
ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate
CID 42628016
methyl (2S)-2-(dibenzylamino)-3-(4-methylphenyl)propanoate
CID 168274365
(3R,4R)-1-Benzyl-3-phenyl-piperidine-4-carboxylic acid ethyl ester
CID 16682153
Ethyl (3S)-3-(4,4-difluorocyclohexane-1-carboxamido)-3-phenylpropanoate
CID 20609968
Butaverine
CID 189889
ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate
CID 42627991
Methyl 1-benzyl-3-phenylaziridine-2-carboxylate
CID 15749601

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate (CID 15453755) is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate is CCOC(=O)C[C@@H](c1cccc(F)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate?
The InChIKey is MCOXVMWFHVLEJI-NLFFAJNJSA-N. The full InChI is InChI=1S/C26H28FNO2/c1-3-30-26(29)18-25(23-15-10-16-24(27)17-23)28(19-21-11-6-4-7-12-21)20(2)22-13-8-5-9-14-22/h4-17,20,25H,3,18-19H2,1-2H3/t20-,25+/m1/s1.
What are the key properties of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate?
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate has a molecular weight of 405.51 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate is sourced from PubChem (CID 15453755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).