dimethyl (2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioate

C14H19NO6S — CID 11461638

IUPACdimethyl (2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioate
SMILESCOC(=O)CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C14H19NO6S/c1-10-4-6-11(7-5-10)22(18,19)15-12(14(17)21-3)8-9-13(16)20-2/h4-7,12,15H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyXPHOLIPHGINFHP-LBPRGKRZSA-N
MW329.37 g/mol
LogP0.77
Rot. Bonds7

About dimethyl (2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioate

dimethyl (2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioate (PubChem CID 11461638) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is dimethyl (2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioate
PubChem CID11461638
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Namedimethyl (2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioate
SMILESCOC(=O)CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C14H19NO6S/c1-10-4-6-11(7-5-10)22(18,19)15-12(14(17)21-3)8-9-13(16)20-2/h4-7,12,15H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyXPHOLIPHGINFHP-LBPRGKRZSA-N
XLogP0.77
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Tosylarginine Methyl Ester
CID 1550286
2-[(4-Phenylphenyl)sulfonylamino]pentanedioic acid
CID 644601
Nsc339916
CID 334514
(2R)-2-[(4-phenylphenyl)sulfonylamino]pentanedioic acid
CID 7257957
methyl (2S)-2-(benzenesulfonamido)-4-methylpentanoate
CID 807762
Tosyl valine
CID 2249310
Methyl 2-(4-methylphenylsulfonamido)acetate
CID 562880
4-Methyl-2-(4-methylbenzenesulfonamido)pentanoic acid
CID 240083
(2R)-2-[(4-methylphenyl)sulfonylamino]pentanedioic acid
CID 1551248
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
2-[(4-Methylphenyl)sulfonylamino]pentanoic acid
CID 2834096
2-{[(4-Methylphenyl)sulfonyl]amino}butanoic acid
CID 3242104

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioate (CID 11461638) is dimethyl (2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioate is COC(=O)CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioate?
The InChIKey is XPHOLIPHGINFHP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-10-4-6-11(7-5-10)22(18,19)15-12(14(17)21-3)8-9-13(16)20-2/h4-7,12,15H,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of dimethyl (2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioate?
dimethyl (2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioate has a molecular weight of 329.37 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioate is sourced from PubChem (CID 11461638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).