(2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid

C18H27NO6S — CID 140522092

IUPAC(2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N[C@@H](CCCCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C18H27NO6S/c1-18(2,3)13-9-11-14(12-10-13)26(24,25)19-15(17(22)23)7-5-4-6-8-16(20)21/h9-12,15,19H,4-8H2,1-3H3,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyHONVNVIOONJVLM-HNNXBMFYSA-N
MW385.48 g/mol
LogP2.75
Rot. Bonds10

About (2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid

(2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid (PubChem CID 140522092) has the molecular formula C18H27NO6S and a molecular weight of 385.48 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid
PubChem CID140522092
Molecular FormulaC18H27NO6S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Name(2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N[C@@H](CCCCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C18H27NO6S/c1-18(2,3)13-9-11-14(12-10-13)26(24,25)19-15(17(22)23)7-5-4-6-8-16(20)21/h9-12,15,19H,4-8H2,1-3H3,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyHONVNVIOONJVLM-HNNXBMFYSA-N
XLogP2.75
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid 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

2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 135183823
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933793
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 93252469
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid
CID 42255460
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
(2R)-2-[(4-bromophenyl)sulfonylamino]hexanedioic acid
CID 107266567
(2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid
CID 90926104
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912
(2R)-2-[(4-acetamidophenyl)sulfonylamino]pentanedioic acid
CID 25138182
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]pentanediamide
CID 25197502
(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 3013735

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid?
The IUPAC name of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid (CID 140522092) is (2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid.
What is the SMILES notation for (2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid?
The canonical SMILES for (2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid is CC(C)(C)c1ccc(S(=O)(=O)N[C@@H](CCCCCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid?
The InChIKey is HONVNVIOONJVLM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27NO6S/c1-18(2,3)13-9-11-14(12-10-13)26(24,25)19-15(17(22)23)7-5-4-6-8-16(20)21/h9-12,15,19H,4-8H2,1-3H3,(H,20,21)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid?
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid has a molecular weight of 385.48 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid is sourced from PubChem (CID 140522092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).