ditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C35H52N2O9S — CID 89120263

IUPACditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCc1ccc(S(=O)(=O)OCCCNc2ccc(CC(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C35H52N2O9S/c1-24-12-18-28(19-13-24)47(41,42)43-21-11-20-36-27-16-14-25(15-17-27)22-26(30(38)44-33(2,3)4)23-29(31(39)45-34(5,6)7)37-32(40)46-35(8,9)10/h12-19,26,29,36H,11,20-23H2,1-10H3,(H,37,40)/t26?,29-/m0/s1
InChIKeyGZQVHFCNRHZNIR-BTMGADRYSA-N
MW676.87 g/mol
LogP6.33
Rot. Bonds14

About ditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

ditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 89120263) has the molecular formula C35H52N2O9S and a molecular weight of 676.87 g/mol. Its IUPAC name is ditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID89120263
Molecular FormulaC35H52N2O9S
Molecular Weight676.87 g/mol
Exact Mass676.34
IUPAC Nameditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCc1ccc(S(=O)(=O)OCCCNc2ccc(CC(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C35H52N2O9S/c1-24-12-18-28(19-13-24)47(41,42)43-21-11-20-36-27-16-14-25(15-17-27)22-26(30(38)44-33(2,3)4)23-29(31(39)45-34(5,6)7)37-32(40)46-35(8,9)10/h12-19,26,29,36H,11,20-23H2,1-10H3,(H,37,40)/t26?,29-/m0/s1
InChIKeyGZQVHFCNRHZNIR-BTMGADRYSA-N
XLogP6.33
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.87
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 89120215
tert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 89181966
tert-butyl (2S,4R)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 89181979
ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
CID 88941686
ditert-butyl 2-[[4-(3-(18F)fluorocyclobutyl)oxyphenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 70673609
(2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87113641
4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
CID 151749060
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate
CID 131734509
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 86686461
ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 88947618
tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 58462446

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of ditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 89120263) is ditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for ditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for ditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is Cc1ccc(S(=O)(=O)OCCCNc2ccc(CC(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of ditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is GZQVHFCNRHZNIR-BTMGADRYSA-N. The full InChI is InChI=1S/C35H52N2O9S/c1-24-12-18-28(19-13-24)47(41,42)43-21-11-20-36-27-16-14-25(15-17-27)22-26(30(38)44-33(2,3)4)23-29(31(39)45-34(5,6)7)37-32(40)46-35(8,9)10/h12-19,26,29,36H,11,20-23H2,1-10H3,(H,37,40)/t26?,29-/m0/s1.
What are the key properties of ditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
ditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 676.87 g/mol, XLogP of 6.33, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 89120263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).