(2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid

C17H19NO4S — CID 67452560

IUPAC(2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid
SMILESCS(=O)(=O)N(c1ccccc1)[C@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C17H19NO4S/c1-23(21,22)18(15-10-6-3-7-11-15)16(17(19)20)13-12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyOHTLXUYRNHKOHB-MRXNPFEDSA-N
MW333.41 g/mol
LogP2.54
Rot. Bonds7

About (2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid

(2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid (PubChem CID 67452560) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is (2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid
PubChem CID67452560
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name(2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid
SMILESCS(=O)(=O)N(c1ccccc1)[C@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C17H19NO4S/c1-23(21,22)18(15-10-6-3-7-11-15)16(17(19)20)13-12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyOHTLXUYRNHKOHB-MRXNPFEDSA-N
XLogP2.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 93267392
2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid
CID 68897693
(2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid
CID 124746692
(2S)-N-benzyl-2-(N-methylsulfonylanilino)propanamide
CID 700385
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 125042380
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid
CID 100555715
(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]butanamide
CID 92673390
N-(2-methyl-1-phenylpropan-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162015
N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
CID 53282957
4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid
CID 56948937
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-methoxyphenyl)propanoic acid
CID 100556679
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide
CID 132671099

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid?
The IUPAC name of (2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid (CID 67452560) is (2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid.
What is the SMILES notation for (2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid?
The canonical SMILES for (2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid is CS(=O)(=O)N(c1ccccc1)[C@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid?
The InChIKey is OHTLXUYRNHKOHB-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-23(21,22)18(15-10-6-3-7-11-15)16(17(19)20)13-12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,19,20)/t16-/m1/s1.
What are the key properties of (2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid?
(2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid has a molecular weight of 333.41 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid is sourced from PubChem (CID 67452560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).