ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate

C28H35NO6S — CID 67589850

IUPACditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H35NO6S/c1-20-8-10-21(11-9-20)12-13-22-14-16-23(17-15-22)36(32,33)29-24(26(31)35-28(5,6)7)18-19-25(30)34-27(2,3)4/h8-11,14-17,24,29H,18-19H2,1-7H3/t24-/m1/s1
InChIKeyOKTWVEDERHCUHV-XMMPIXPASA-N
MW513.66 g/mol
LogP4.51
Rot. Bonds7

About ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate

ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate (PubChem CID 67589850) has the molecular formula C28H35NO6S and a molecular weight of 513.66 g/mol. Its IUPAC name is ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate
PubChem CID67589850
Molecular FormulaC28H35NO6S
Molecular Weight513.66 g/mol
Exact Mass513.22
IUPAC Nameditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H35NO6S/c1-20-8-10-21(11-9-20)12-13-22-14-16-23(17-15-22)36(32,33)29-24(26(31)35-28(5,6)7)18-19-25(30)34-27(2,3)4/h8-11,14-17,24,29H,18-19H2,1-7H3/t24-/m1/s1
InChIKeyOKTWVEDERHCUHV-XMMPIXPASA-N
XLogP4.51
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate with MolForge

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Related Compounds

tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
4-(benzenesulfonamido)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 22975704
tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 75113060
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727
(3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90891648
lithium (2S)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoate
CID 171479381
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
(2R)-5-[benzyl(methyl)amino]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-5-oxopentanoic acid
CID 67589142
ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate
CID 155093571
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67588363
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate?
The IUPAC name of ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate (CID 67589850) is ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate.
What is the SMILES notation for ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate?
The canonical SMILES for ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate is Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate?
The InChIKey is OKTWVEDERHCUHV-XMMPIXPASA-N. The full InChI is InChI=1S/C28H35NO6S/c1-20-8-10-21(11-9-20)12-13-22-14-16-23(17-15-22)36(32,33)29-24(26(31)35-28(5,6)7)18-19-25(30)34-27(2,3)4/h8-11,14-17,24,29H,18-19H2,1-7H3/t24-/m1/s1.
What are the key properties of ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate?
ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate has a molecular weight of 513.66 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate is sourced from PubChem (CID 67589850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).