methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C19H30N2O6S — CID 10621727

IUPACmethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H30N2O6S/c1-14-9-11-15(12-10-14)28(24,25)21-16(17(22)26-5)8-6-7-13-20-18(23)27-19(2,3)4/h9-12,16,21H,6-8,13H2,1-5H3,(H,20,23)/t16-/m0/s1
InChIKeyIQKQARCBENWHDE-INIZCTEOSA-N
MW414.52 g/mol
LogP2.51
Rot. Bonds9

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

methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 10621727) has the molecular formula C19H30N2O6S and a molecular weight of 414.52 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID10621727
Molecular FormulaC19H30N2O6S
Molecular Weight414.52 g/mol
Exact Mass414.18
IUPAC Namemethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H30N2O6S/c1-14-9-11-15(12-10-14)28(24,25)21-16(17(22)26-5)8-6-7-13-20-18(23)27-19(2,3)4/h9-12,16,21H,6-8,13H2,1-5H3,(H,20,23)/t16-/m0/s1
InChIKeyIQKQARCBENWHDE-INIZCTEOSA-N
XLogP2.51
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 3013735
[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90826577
methyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3763308
(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 54264937
tert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate
CID 44575117
tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 21348257
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate
CID 3823342
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate
CID 74225288
benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate
CID 14082524
methyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3860619

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 10621727) is methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is IQKQARCBENWHDE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N2O6S/c1-14-9-11-15(12-10-14)28(24,25)21-16(17(22)26-5)8-6-7-13-20-18(23)27-19(2,3)4/h9-12,16,21H,6-8,13H2,1-5H3,(H,20,23)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 414.52 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 10621727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).