(3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid

C22H27N5O5S — CID 24882674

IUPAC(3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)cc2)cc1
InChIInChI=1S/C22H27N5O5S/c1-22(2,3)17-8-10-19(11-9-17)33(31,32)25-13-15-4-6-16(7-5-15)21(30)26-18(12-20(28)29)14-24-27-23/h4-11,18,25H,12-14H2,1-3H3,(H,26,30)(H,28,29)/t18-/m0/s1
InChIKeyWMXJSUOOZYQURN-SFHVURJKSA-N
MW473.56 g/mol
LogP3.35
Rot. Bonds10

About (3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid

(3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid (PubChem CID 24882674) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is (3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid
PubChem CID24882674
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name(3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)cc2)cc1
InChIInChI=1S/C22H27N5O5S/c1-22(2,3)17-8-10-19(11-9-17)33(31,32)25-13-15-4-6-16(7-5-15)21(30)26-18(12-20(28)29)14-24-27-23/h4-11,18,25H,12-14H2,1-3H3,(H,26,30)(H,28,29)/t18-/m0/s1
InChIKeyWMXJSUOOZYQURN-SFHVURJKSA-N
XLogP3.35
TPSA161.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid
CID 24882671
(3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24881140
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-methoxybenzamide
CID 17439202
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 55843166
(3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid
CID 24882496
(3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid
CID 24882459
(3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid
CID 24882287
4-amino-N-[(4-tert-butylphenyl)methyl]benzenesulfonamide
CID 9150177
(3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24882627
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 1300203
4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide
CID 42452992
N-[2-[benzyl(propan-2-yl)amino]ethyl]-4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzamide
CID 45115588

Frequently Asked Questions

What is the IUPAC name of (3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid (CID 24882674) is (3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid is CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)cc2)cc1.
What is the InChIKey of (3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid?
The InChIKey is WMXJSUOOZYQURN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-22(2,3)17-8-10-19(11-9-17)33(31,32)25-13-15-4-6-16(7-5-15)21(30)26-18(12-20(28)29)14-24-27-23/h4-11,18,25H,12-14H2,1-3H3,(H,26,30)(H,28,29)/t18-/m0/s1.
What are the key properties of (3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid?
(3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid has a molecular weight of 473.56 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 24882674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).