(2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide

C24H31N3O6S — CID 129048043

IUPAC(2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide
SMILESCc1ccc(S(=O)(=O)C(CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccccc2O)cc1
InChIInChI=1S/C24H31N3O6S/c1-16-9-11-17(12-10-16)34(32,33)20(15-21(29)27-24(2,3)4)23(31)26-14-13-25-22(30)18-7-5-6-8-19(18)28/h5-12,20,28H,13-15H2,1-4H3,(H,25,30)(H,26,31)(H,27,29)
InChIKeyHTKGMJBMXXYMEI-UHFFFAOYSA-N
MW489.59 g/mol
LogP1.69
Rot. Bonds9

About (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide

(2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide (PubChem CID 129048043) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide.

Molecular Properties

Compound Name(2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide
PubChem CID129048043
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name(2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide
SMILESCc1ccc(S(=O)(=O)C(CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccccc2O)cc1
InChIInChI=1S/C24H31N3O6S/c1-16-9-11-17(12-10-16)34(32,33)20(15-21(29)27-24(2,3)4)23(31)26-14-13-25-22(30)18-7-5-6-8-19(18)28/h5-12,20,28H,13-15H2,1-4H3,(H,25,30)(H,26,31)(H,27,29)
InChIKeyHTKGMJBMXXYMEI-UHFFFAOYSA-N
XLogP1.69
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide?
The IUPAC name of (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide (CID 129048043) is (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide.
What is the SMILES notation for (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide?
The canonical SMILES for (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide is Cc1ccc(S(=O)(=O)C(CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccccc2O)cc1.
What is the InChIKey of (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide?
The InChIKey is HTKGMJBMXXYMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-16-9-11-17(12-10-16)34(32,33)20(15-21(29)27-24(2,3)4)23(31)26-14-13-25-22(30)18-7-5-6-8-19(18)28/h5-12,20,28H,13-15H2,1-4H3,(H,25,30)(H,26,31)(H,27,29).
What are the key properties of (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide?
(2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide has a molecular weight of 489.59 g/mol, XLogP of 1.69, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide is sourced from PubChem (CID 129048043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).