(2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid

C12H22O7S — CID 57323674

IUPAC(2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid
SMILESCC(C)CC(C(=O)O)[C@@H](CCCOS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H22O7S/c1-8(2)7-10(12(15)16)9(11(13)14)5-4-6-19-20(3,17)18/h8-10H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t9-,10?/m1/s1
InChIKeyKVCSTSUANSGKIA-YHMJZVADSA-N
MW310.37 g/mol
LogP1.19
Rot. Bonds10

About (2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid

(2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid (PubChem CID 57323674) has the molecular formula C12H22O7S and a molecular weight of 310.37 g/mol. Its IUPAC name is (2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid
PubChem CID57323674
Molecular FormulaC12H22O7S
Molecular Weight310.37 g/mol
Exact Mass310.11
IUPAC Name(2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid
SMILESCC(C)CC(C(=O)O)[C@@H](CCCOS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H22O7S/c1-8(2)7-10(12(15)16)9(11(13)14)5-4-6-19-20(3,17)18/h8-10H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t9-,10?/m1/s1
InChIKeyKVCSTSUANSGKIA-YHMJZVADSA-N
XLogP1.19
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate
CID 87875360
6-methylheptyl methanesulfonate
CID 59379076
[(4S)-4-methylhexyl] methanesulfonate
CID 57146796
4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate
CID 86612321
2-(1-hydroxy-2-methylsulfonyloxyethyl)hexanoic acid
CID 87961771
4-methylsulfonyloxybutanoic acid
CID 19373983
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate
CID 172568836
4-[tert-butyl(dimethyl)silyl]oxypentyl methanesulfonate
CID 91548982
3,7-dimethyloctyl methanesulfonate
CID 77230634
2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethoxy]butanoic acid
CID 155251143
fermium;(2R,3S)-3-methoxycarbonyl-2-(2-methylpropyl)hexanoic acid
CID 59060134

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid?
The IUPAC name of (2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid (CID 57323674) is (2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid.
What is the SMILES notation for (2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid?
The canonical SMILES for (2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid is CC(C)CC(C(=O)O)[C@@H](CCCOS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid?
The InChIKey is KVCSTSUANSGKIA-YHMJZVADSA-N. The full InChI is InChI=1S/C12H22O7S/c1-8(2)7-10(12(15)16)9(11(13)14)5-4-6-19-20(3,17)18/h8-10H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t9-,10?/m1/s1.
What are the key properties of (2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid?
(2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid has a molecular weight of 310.37 g/mol, XLogP of 1.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid is sourced from PubChem (CID 57323674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).