(3S)-3-phenyl-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid

C20H25NO4S — CID 7044554

IUPAC(3S)-3-phenyl-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)NC[C@@H](CC(=O)O)c2ccccc2)c1C
InChIInChI=1S/C20H25NO4S/c1-13-10-14(2)16(4)20(15(13)3)26(24,25)21-12-18(11-19(22)23)17-8-6-5-7-9-17/h5-10,18,21H,11-12H2,1-4H3,(H,22,23)/t18-/m1/s1
InChIKeyMYMOJOAZKZTVDH-GOSISDBHSA-N
MW375.49 g/mol
LogP3.46
Rot. Bonds7

About (3S)-3-phenyl-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid

(3S)-3-phenyl-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid (PubChem CID 7044554) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is (3S)-3-phenyl-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-phenyl-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
PubChem CID7044554
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name(3S)-3-phenyl-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)NC[C@@H](CC(=O)O)c2ccccc2)c1C
InChIInChI=1S/C20H25NO4S/c1-13-10-14(2)16(4)20(15(13)3)26(24,25)21-12-18(11-19(22)23)17-8-6-5-7-9-17/h5-10,18,21H,11-12H2,1-4H3,(H,22,23)/t18-/m1/s1
InChIKeyMYMOJOAZKZTVDH-GOSISDBHSA-N
XLogP3.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-3-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid
CID 136576688
2,3,5,6-tetramethyl-N-(1-phenylethyl)benzenesulfonamide
CID 19680818
N-(3,3-difluoro-2-hydroxypropyl)-2,3,5,6-tetramethylbenzenesulfonamide
CID 103836871
4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
CID 2437240
2,3,5,6-tetramethyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302721
N-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide
CID 96542928
(2R)-3-phenyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
CID 1186780
4-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylbutanoate
CID 4173614
N-[(2R)-2-(ethylamino)propyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 120665116
4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852335
ethane;3-phenylpentanoic acid
CID 142147200
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of (3S)-3-phenyl-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid (CID 7044554) is (3S)-3-phenyl-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (3S)-3-phenyl-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (3S)-3-phenyl-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid is Cc1cc(C)c(C)c(S(=O)(=O)NC[C@@H](CC(=O)O)c2ccccc2)c1C.
What is the InChIKey of (3S)-3-phenyl-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid?
The InChIKey is MYMOJOAZKZTVDH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-13-10-14(2)16(4)20(15(13)3)26(24,25)21-12-18(11-19(22)23)17-8-6-5-7-9-17/h5-10,18,21H,11-12H2,1-4H3,(H,22,23)/t18-/m1/s1.
What are the key properties of (3S)-3-phenyl-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid?
(3S)-3-phenyl-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid has a molecular weight of 375.49 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 7044554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).