methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C22H28N2O6S — CID 11812387

IUPACmethyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C22H28N2O6S/c1-15-11-13-17(14-12-15)31(27,28)24-18(16-9-7-6-8-10-16)19(20(25)29-5)23-21(26)30-22(2,3)4/h6-14,18-19,24H,1-5H3,(H,23,26)/t18-,19-/m1/s1
InChIKeyJWFKPQCHDJUHGD-RTBURBONSA-N
MW448.54 g/mol
LogP3.08
Rot. Bonds7

About methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 11812387) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID11812387
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Namemethyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C22H28N2O6S/c1-15-11-13-17(14-12-15)31(27,28)24-18(16-9-7-6-8-10-16)19(20(25)29-5)23-21(26)30-22(2,3)4/h6-14,18-19,24H,1-5H3,(H,23,26)/t18-,19-/m1/s1
InChIKeyJWFKPQCHDJUHGD-RTBURBONSA-N
XLogP3.08
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate with MolForge

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Related Compounds

tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11203071
methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
CID 101247522
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
tert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 44604997
tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate
CID 101378488
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
(2R,3R)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 102085269
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 11812387) is methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is COC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is JWFKPQCHDJUHGD-RTBURBONSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-15-11-13-17(14-12-15)31(27,28)24-18(16-9-7-6-8-10-16)19(20(25)29-5)23-21(26)30-22(2,3)4/h6-14,18-19,24H,1-5H3,(H,23,26)/t18-,19-/m1/s1.
What are the key properties of methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 448.54 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 11812387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).