dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate

C16H24N2O6S — CID 10833090

IUPACdimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
SMILESCOC(=O)[C@H](N)CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C16H24N2O6S/c1-11-7-9-12(10-8-11)25(21,22)18-14(16(20)24-3)6-4-5-13(17)15(19)23-2/h7-10,13-14,18H,4-6,17H2,1-3H3/t13-,14+/m1/s1
InChIKeyJRHZLOQUJGVQFK-KGLIPLIRSA-N
MW372.44 g/mol
LogP0.49
Rot. Bonds9

About dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate

dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate (PubChem CID 10833090) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate.

Molecular Properties

Compound Namedimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
PubChem CID10833090
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Namedimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
SMILESCOC(=O)[C@H](N)CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C16H24N2O6S/c1-11-7-9-12(10-8-11)25(21,22)18-14(16(20)24-3)6-4-5-13(17)15(19)23-2/h7-10,13-14,18H,4-6,17H2,1-3H3/t13-,14+/m1/s1
InChIKeyJRHZLOQUJGVQFK-KGLIPLIRSA-N
XLogP0.49
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727
methyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate
CID 57142661
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate
CID 74225288
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
methyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3763308
2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride
CID 71384812
methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate
CID 3823342
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate
CID 11131244
N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide
CID 4427
methyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 5155237
5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride
CID 23516240

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate?
The IUPAC name of dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate (CID 10833090) is dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate.
What is the SMILES notation for dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate?
The canonical SMILES for dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate is COC(=O)[C@H](N)CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate?
The InChIKey is JRHZLOQUJGVQFK-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-11-7-9-12(10-8-11)25(21,22)18-14(16(20)24-3)6-4-5-13(17)15(19)23-2/h7-10,13-14,18H,4-6,17H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate?
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate has a molecular weight of 372.44 g/mol, XLogP of 0.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate is sourced from PubChem (CID 10833090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).