(2R)-2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid

C19H22N2O5S — CID 57400706

IUPAC(2R)-2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-12(2)18(19(23)24)21-27(25,26)17-10-6-15(7-11-17)14-4-8-16(9-5-14)20-13(3)22/h4-12,18,21H,1-3H3,(H,20,22)(H,23,24)/t18-/m1/s1
InChIKeyLUETUANTKLNKKS-GOSISDBHSA-N
MW390.46 g/mol
LogP2.70
Rot. Bonds7

About (2R)-2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 57400706) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is (2R)-2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID57400706
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name(2R)-2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-12(2)18(19(23)24)21-27(25,26)17-10-6-15(7-11-17)14-4-8-16(9-5-14)20-13(3)22/h4-12,18,21H,1-3H3,(H,20,22)(H,23,24)/t18-/m1/s1
InChIKeyLUETUANTKLNKKS-GOSISDBHSA-N
XLogP2.70
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (CID 57400706) is (2R)-2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1.
What is the InChIKey of (2R)-2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is LUETUANTKLNKKS-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-12(2)18(19(23)24)21-27(25,26)17-10-6-15(7-11-17)14-4-8-16(9-5-14)20-13(3)22/h4-12,18,21H,1-3H3,(H,20,22)(H,23,24)/t18-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 390.46 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 57400706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).