methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate

C26H27NO6S — CID 135064297

IUPACmethyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)C([C@H](CCc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27NO6S/c1-32-25(28)24(34(30,31)22-15-9-4-10-16-22)23(18-17-20-11-5-2-6-12-20)27-26(29)33-19-21-13-7-3-8-14-21/h2-16,23-24H,17-19H2,1H3,(H,27,29)/t23-,24?/m0/s1
InChIKeyGFYNWLGSKRTNBV-UXMRNZNESA-N
MW481.57 g/mol
LogP3.93
Rot. Bonds10

About methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate

methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 135064297) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate
PubChem CID135064297
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Namemethyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)C([C@H](CCc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27NO6S/c1-32-25(28)24(34(30,31)22-15-9-4-10-16-22)23(18-17-20-11-5-2-6-12-20)27-26(29)33-19-21-13-7-3-8-14-21/h2-16,23-24H,17-19H2,1H3,(H,27,29)/t23-,24?/m0/s1
InChIKeyGFYNWLGSKRTNBV-UXMRNZNESA-N
XLogP3.93
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 135064942
methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate
CID 102238798
methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 135064321
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate
CID 56996199
benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154
benzyl N-(1-phenylhex-5-en-3-yl)carbamate
CID 11120434
benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
CID 14949494
methyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate
CID 88906290

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate (CID 135064297) is methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate is COC(=O)C([C@H](CCc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is GFYNWLGSKRTNBV-UXMRNZNESA-N. The full InChI is InChI=1S/C26H27NO6S/c1-32-25(28)24(34(30,31)22-15-9-4-10-16-22)23(18-17-20-11-5-2-6-12-20)27-26(29)33-19-21-13-7-3-8-14-21/h2-16,23-24H,17-19H2,1H3,(H,27,29)/t23-,24?/m0/s1.
What are the key properties of methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate?
methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 481.57 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 135064297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).