(2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid

C18H20O4S — CID 10336874

IUPAC(2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid
SMILESC[C@H](c1ccccc1)[C@H](CS(=O)(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H20O4S/c1-14(16-10-6-3-7-11-16)17(18(19)20)13-23(21,22)12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,19,20)/t14-,17+/m1/s1
InChIKeyJMDQTFHGKXZWTK-PBHICJAKSA-N
MW332.42 g/mol
LogP3.11
Rot. Bonds7

About (2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid

(2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid (PubChem CID 10336874) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is (2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid
PubChem CID10336874
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name(2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid
SMILESC[C@H](c1ccccc1)[C@H](CS(=O)(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H20O4S/c1-14(16-10-6-3-7-11-16)17(18(19)20)13-23(21,22)12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,19,20)/t14-,17+/m1/s1
InChIKeyJMDQTFHGKXZWTK-PBHICJAKSA-N
XLogP3.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-benzylsulfonylpropanoic acid
CID 4142691
2-(aminomethyl)-3-phenylbutanoic acid
CID 69267267
2-(1-phenylethyl)butanedioic acid
CID 2837676
(2-benzylsulfonyl-1-phenylethyl)-trimethylsilane
CID 10544593
2-benzylsulfonyl-1-(4-methylphenyl)ethanol
CID 111472432
3-benzylsulfonylpropane-1,2-diol
CID 111757505
2,2-dimethoxyethylsulfonylmethylbenzene
CID 66221543
4-(benzylsulfonylmethyl)benzoic acid
CID 43444416
1-(1-benzylsulfonylpropan-2-yl)-4-(trifluoromethyl)benzene
CID 135065934
3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64914537
1-benzylsulfonyl-3-methoxypropan-2-ol
CID 6456201
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid?
The IUPAC name of (2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid (CID 10336874) is (2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid.
What is the SMILES notation for (2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid?
The canonical SMILES for (2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid is C[C@H](c1ccccc1)[C@H](CS(=O)(=O)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid?
The InChIKey is JMDQTFHGKXZWTK-PBHICJAKSA-N. The full InChI is InChI=1S/C18H20O4S/c1-14(16-10-6-3-7-11-16)17(18(19)20)13-23(21,22)12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,19,20)/t14-,17+/m1/s1.
What are the key properties of (2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid?
(2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid has a molecular weight of 332.42 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid is sourced from PubChem (CID 10336874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).