(3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid

C20H18O4S — CID 124637863

IUPAC(3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid
SMILESO=C(O)C[C@H](CS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C20H18O4S/c21-20(22)13-18(15-6-2-1-3-7-15)14-25(23,24)19-11-10-16-8-4-5-9-17(16)12-19/h1-12,18H,13-14H2,(H,21,22)/t18-/m1/s1
InChIKeyCIMXLEKTIQGSME-GOSISDBHSA-N
MW354.43 g/mol
LogP3.87
Rot. Bonds6

About (3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid

(3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid (PubChem CID 124637863) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is (3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid.

Molecular Properties

Compound Name(3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid
PubChem CID124637863
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Name(3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid
SMILESO=C(O)C[C@H](CS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C20H18O4S/c21-20(22)13-18(15-6-2-1-3-7-15)14-25(23,24)19-11-10-16-8-4-5-9-17(16)12-19/h1-12,18H,13-14H2,(H,21,22)/t18-/m1/s1
InChIKeyCIMXLEKTIQGSME-GOSISDBHSA-N
XLogP3.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid
CID 124637826
(2R)-1-amino-3-naphthalen-2-ylsulfonylpropan-2-ol
CID 114243943
5-naphthalen-2-yl-3-phenylhex-5-enoic acid
CID 89077119
4-naphthalen-2-ylsulfonyl-3-phenyl-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]butanamide
CID 73032171
2-(2,2-dimethoxyethylsulfonyl)naphthalene
CID 66223688
(3S)-3-methyl-4-naphthalen-2-ylsulfonylbutan-1-ol
CID 69383125
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
(3R)-4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide
CID 11497939
N-(2-hydroxy-1-phenylethyl)naphthalene-2-sulfonamide
CID 3557197
2-naphthalen-2-ylsulfonyl-N-(1,2,4-triazol-4-yl)acetamide
CID 3938080
4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid
CID 70008677
methyl (2R)-4-methyl-2-(naphthalen-2-ylsulfonylmethyl)pentanoate
CID 58256208

Frequently Asked Questions

What is the IUPAC name of (3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid?
The IUPAC name of (3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid (CID 124637863) is (3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid.
What is the SMILES notation for (3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid?
The canonical SMILES for (3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid is O=C(O)C[C@H](CS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of (3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid?
The InChIKey is CIMXLEKTIQGSME-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18O4S/c21-20(22)13-18(15-6-2-1-3-7-15)14-25(23,24)19-11-10-16-8-4-5-9-17(16)12-19/h1-12,18H,13-14H2,(H,21,22)/t18-/m1/s1.
What are the key properties of (3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid?
(3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid has a molecular weight of 354.43 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid is sourced from PubChem (CID 124637863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).