benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate

C28H31NO5S — CID 155933231

IUPACbenzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate
SMILESCOc1ccc([C@@H](NC(=O)OC(C)(C)C)[C@H](Sc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H31NO5S/c1-28(2,3)34-27(31)29-24(21-15-17-22(32-4)18-16-21)25(35-23-13-9-6-10-14-23)26(30)33-19-20-11-7-5-8-12-20/h5-18,24-25H,19H2,1-4H3,(H,29,31)/t24-,25+/m1/s1
InChIKeyMSGWLEXIHSYIKN-RPBOFIJWSA-N
MW493.63 g/mol
LogP6.17
Rot. Bonds9

About benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate

benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate (PubChem CID 155933231) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate
PubChem CID155933231
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC Namebenzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate
SMILESCOc1ccc([C@@H](NC(=O)OC(C)(C)C)[C@H](Sc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H31NO5S/c1-28(2,3)34-27(31)29-24(21-15-17-22(32-4)18-16-21)25(35-23-13-9-6-10-14-23)26(30)33-19-20-11-7-5-8-12-20/h5-18,24-25H,19H2,1-4H3,(H,29,31)/t24-,25+/m1/s1
InChIKeyMSGWLEXIHSYIKN-RPBOFIJWSA-N
XLogP6.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid;(2R,3S)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159273376
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
(Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium
CID 11811960
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938
benzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 135055803
benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 91755272
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 59302378
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;zinc
CID 59740969
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
(4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate
CID 78033762

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate?
The IUPAC name of benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate (CID 155933231) is benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate.
What is the SMILES notation for benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate?
The canonical SMILES for benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate is COc1ccc([C@@H](NC(=O)OC(C)(C)C)[C@H](Sc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate?
The InChIKey is MSGWLEXIHSYIKN-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-28(2,3)34-27(31)29-24(21-15-17-22(32-4)18-16-21)25(35-23-13-9-6-10-14-23)26(30)33-19-20-11-7-5-8-12-20/h5-18,24-25H,19H2,1-4H3,(H,29,31)/t24-,25+/m1/s1.
What are the key properties of benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate?
benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate has a molecular weight of 493.63 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate is sourced from PubChem (CID 155933231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).