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

C18H20N2O5S — CID 10595685

IUPAC(2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H20N2O5S/c1-12(2)16(18(22)23)20-26(24,25)15-10-8-14(9-11-15)19-17(21)13-6-4-3-5-7-13/h3-12,16,20H,1-2H3,(H,19,21)(H,22,23)/t16-/m1/s1
InChIKeyNLDJVWRAKUUGKI-MRXNPFEDSA-N
MW376.43 g/mol
LogP2.33
Rot. Bonds7

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

(2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 10595685) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is (2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID10595685
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name(2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H20N2O5S/c1-12(2)16(18(22)23)20-26(24,25)15-10-8-14(9-11-15)19-17(21)13-6-4-3-5-7-13/h3-12,16,20H,1-2H3,(H,19,21)(H,22,23)/t16-/m1/s1
InChIKeyNLDJVWRAKUUGKI-MRXNPFEDSA-N
XLogP2.33
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-methylbutanoic acid (CID 10595685) is (2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is NLDJVWRAKUUGKI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-12(2)16(18(22)23)20-26(24,25)15-10-8-14(9-11-15)19-17(21)13-6-4-3-5-7-13/h3-12,16,20H,1-2H3,(H,19,21)(H,22,23)/t16-/m1/s1.
What are the key properties of (2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 376.43 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10595685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).