methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

C21H34N2O6S — CID 11328197

IUPACmethyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCOC(=O)C[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O6S/c1-14(2)12-17(22-20(25)29-21(4,5)6)18(13-19(24)28-7)23-30(26,27)16-10-8-15(3)9-11-16/h8-11,14,17-18,23H,12-13H2,1-7H3,(H,22,25)/t17-,18-/m0/s1
InChIKeyQIAAUNQBWTTYSF-ROUUACIJSA-N
MW442.58 g/mol
LogP3.14
Rot. Bonds9

About methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (PubChem CID 11328197) has the molecular formula C21H34N2O6S and a molecular weight of 442.58 g/mol. Its IUPAC name is methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
PubChem CID11328197
Molecular FormulaC21H34N2O6S
Molecular Weight442.58 g/mol
Exact Mass442.21
IUPAC Namemethyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCOC(=O)C[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O6S/c1-14(2)12-17(22-20(25)29-21(4,5)6)18(13-19(24)28-7)23-30(26,27)16-10-8-15(3)9-11-16/h8-11,14,17-18,23H,12-13H2,1-7H3,(H,22,25)/t17-,18-/m0/s1
InChIKeyQIAAUNQBWTTYSF-ROUUACIJSA-N
XLogP3.14
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate 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

methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 101382331
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate
CID 101378488
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11812387
dimethyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
CID 87532215
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768
tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate
CID 134971085
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate
CID 11131244
methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 15933197

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The IUPAC name of methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (CID 11328197) is methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.
What is the SMILES notation for methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The canonical SMILES for methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is COC(=O)C[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The InChIKey is QIAAUNQBWTTYSF-ROUUACIJSA-N. The full InChI is InChI=1S/C21H34N2O6S/c1-14(2)12-17(22-20(25)29-21(4,5)6)18(13-19(24)28-7)23-30(26,27)16-10-8-15(3)9-11-16/h8-11,14,17-18,23H,12-13H2,1-7H3,(H,22,25)/t17-,18-/m0/s1.
What are the key properties of methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate has a molecular weight of 442.58 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is sourced from PubChem (CID 11328197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).