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

C18H21NO5S — CID 57390229

IUPAC(2R)-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2cccc(CO)c2)cc1)C(=O)O
InChIInChI=1S/C18H21NO5S/c1-12(2)17(18(21)22)19-25(23,24)16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-20/h3-10,12,17,19-20H,11H2,1-2H3,(H,21,22)/t17-/m1/s1
InChIKeyRZQXBPAFWSXADQ-QGZVFWFLSA-N
MW363.44 g/mol
LogP2.23
Rot. Bonds7

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

(2R)-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 57390229) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is (2R)-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID57390229
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name(2R)-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2cccc(CO)c2)cc1)C(=O)O
InChIInChI=1S/C18H21NO5S/c1-12(2)17(18(21)22)19-25(23,24)16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-20/h3-10,12,17,19-20H,11H2,1-2H3,(H,21,22)/t17-/m1/s1
InChIKeyRZQXBPAFWSXADQ-QGZVFWFLSA-N
XLogP2.23
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 57390229) is (2R)-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2cccc(CO)c2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is RZQXBPAFWSXADQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12(2)17(18(21)22)19-25(23,24)16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-20/h3-10,12,17,19-20H,11H2,1-2H3,(H,21,22)/t17-/m1/s1.
What are the key properties of (2R)-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 363.44 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 57390229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).