ethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate

C27H34N2O6S — CID 70458674

IUPACethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CCSCC1OC(=O)OCc1ccccc1
InChIInChI=1S/C27H34N2O6S/c1-3-33-26(31)23(15-14-21-10-6-4-7-11-21)28-20(2)25(30)29-16-17-36-19-24(29)35-27(32)34-18-22-12-8-5-9-13-22/h4-13,20,23-24,28H,3,14-19H2,1-2H3/t20-,23?,24?/m0/s1
InChIKeyUTYRHOSBDBXQPD-XOYNAWAESA-N
MW514.64 g/mol
LogP3.78
Rot. Bonds11

About ethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate

ethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate (PubChem CID 70458674) has the molecular formula C27H34N2O6S and a molecular weight of 514.64 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate
PubChem CID70458674
Molecular FormulaC27H34N2O6S
Molecular Weight514.64 g/mol
Exact Mass514.21
IUPAC Nameethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CCSCC1OC(=O)OCc1ccccc1
InChIInChI=1S/C27H34N2O6S/c1-3-33-26(31)23(15-14-21-10-6-4-7-11-21)28-20(2)25(30)29-16-17-36-19-24(29)35-27(32)34-18-22-12-8-5-9-13-22/h4-13,20,23-24,28H,3,14-19H2,1-2H3/t20-,23?,24?/m0/s1
InChIKeyUTYRHOSBDBXQPD-XOYNAWAESA-N
XLogP3.78
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 70424462
(6S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-c]pyridine-6-carboxylic acid
CID 67852560
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,6,7,7a-hexahydro-1H-thieno[3,4-c]pyridine-4-carboxylic acid
CID 70451540
ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde
CID 158231708
ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 173256308
ethyl (2S)-2-[[(2S)-1-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 90766489
(3R)-2-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51387704
ethyl (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 171042224
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
(2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid
CID 67852440

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate?
The IUPAC name of ethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate (CID 70458674) is ethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate?
The canonical SMILES for ethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CCSCC1OC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate?
The InChIKey is UTYRHOSBDBXQPD-XOYNAWAESA-N. The full InChI is InChI=1S/C27H34N2O6S/c1-3-33-26(31)23(15-14-21-10-6-4-7-11-21)28-20(2)25(30)29-16-17-36-19-24(29)35-27(32)34-18-22-12-8-5-9-13-22/h4-13,20,23-24,28H,3,14-19H2,1-2H3/t20-,23?,24?/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate?
ethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate has a molecular weight of 514.64 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 70458674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).