(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid

C19H23NO4S — CID 1190229

IUPAC(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H23NO4S/c1-19(2,3)15-9-11-16(12-10-15)25(23,24)20-17(18(21)22)13-14-7-5-4-6-8-14/h4-12,17,20H,13H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyAJHUCLCRIWTQMB-KRWDZBQOSA-N
MW361.46 g/mol
LogP2.96
Rot. Bonds6

About (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid

(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 1190229) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID1190229
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H23NO4S/c1-19(2,3)15-9-11-16(12-10-15)25(23,24)20-17(18(21)22)13-14-7-5-4-6-8-14/h4-12,17,20H,13H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyAJHUCLCRIWTQMB-KRWDZBQOSA-N
XLogP2.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922
2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide
CID 87927710
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid
CID 42255460
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933793
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 93252469
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87106127
2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456318
(2S)-N-benzyl-2-[(4-tert-butylphenyl)sulfonylamino]propanamide
CID 9041047
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid (CID 1190229) is (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid is CC(C)(C)c1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is AJHUCLCRIWTQMB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-19(2,3)15-9-11-16(12-10-15)25(23,24)20-17(18(21)22)13-14-7-5-4-6-8-14/h4-12,17,20H,13H2,1-3H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 361.46 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 1190229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).