ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate

C26H35NO7S — CID 87297835

IUPACditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(CC(=O)OC(C)(C)C)C(N)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C26H35NO7S/c1-17-8-14-20(15-9-17)35(30,31)34-19-12-10-18(11-13-19)21(16-22(28)32-25(2,3)4)23(27)24(29)33-26(5,6)7/h8-15,21,23H,16,27H2,1-7H3
InChIKeySNLPMQGZBVTZAG-UHFFFAOYSA-N
MW505.63 g/mol
LogP4.25
Rot. Bonds8

About ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate

ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate (PubChem CID 87297835) has the molecular formula C26H35NO7S and a molecular weight of 505.63 g/mol. Its IUPAC name is ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate.

Molecular Properties

Compound Nameditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
PubChem CID87297835
Molecular FormulaC26H35NO7S
Molecular Weight505.63 g/mol
Exact Mass505.21
IUPAC Nameditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(CC(=O)OC(C)(C)C)C(N)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C26H35NO7S/c1-17-8-14-20(15-9-17)35(30,31)34-19-12-10-18(11-13-19)21(16-22(28)32-25(2,3)4)23(27)24(29)33-26(5,6)7/h8-15,21,23H,16,27H2,1-7H3
InChIKeySNLPMQGZBVTZAG-UHFFFAOYSA-N
XLogP4.25
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87296559
1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
CID 87298200
1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297046
ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87297723
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
tert-butyl 4-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]-5-phenylpentanoate
CID 87297420
3-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23034284
tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298249
1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87542228
ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23034145
[4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 87297484
tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate
CID 175321323

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate?
The IUPAC name of ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate (CID 87297835) is ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate.
What is the SMILES notation for ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate?
The canonical SMILES for ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate is Cc1ccc(S(=O)(=O)Oc2ccc(C(CC(=O)OC(C)(C)C)C(N)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate?
The InChIKey is SNLPMQGZBVTZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO7S/c1-17-8-14-20(15-9-17)35(30,31)34-19-12-10-18(11-13-19)21(16-22(28)32-25(2,3)4)23(27)24(29)33-26(5,6)7/h8-15,21,23H,16,27H2,1-7H3.
What are the key properties of ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate?
ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate has a molecular weight of 505.63 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate is sourced from PubChem (CID 87297835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).