2-[(2R,3R)-5-(4-methoxyphenyl)sulfanyl-3-methyloxolan-2-yl]-2-(methylamino)acetic acid

C15H21NO4S — CID 175129667

IUPAC2-[(2R,3R)-5-(4-methoxyphenyl)sulfanyl-3-methyloxolan-2-yl]-2-(methylamino)acetic acid
SMILESCNC(C(=O)O)[C@@H]1OC(Sc2ccc(OC)cc2)C[C@H]1C
InChIInChI=1S/C15H21NO4S/c1-9-8-12(20-14(9)13(16-2)15(17)18)21-11-6-4-10(19-3)5-7-11/h4-7,9,12-14,16H,8H2,1-3H3,(H,17,18)/t9-,12?,13?,14-/m1/s1
InChIKeyWGTHBMDRTRAYSB-QKBYSORXSA-N
MW311.40 g/mol
LogP2.21
Rot. Bonds6

About 2-[(2R,3R)-5-(4-methoxyphenyl)sulfanyl-3-methyloxolan-2-yl]-2-(methylamino)acetic acid

2-[(2R,3R)-5-(4-methoxyphenyl)sulfanyl-3-methyloxolan-2-yl]-2-(methylamino)acetic acid (PubChem CID 175129667) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[(2R,3R)-5-(4-methoxyphenyl)sulfanyl-3-methyloxolan-2-yl]-2-(methylamino)acetic acid.

Molecular Properties

Compound Name2-[(2R,3R)-5-(4-methoxyphenyl)sulfanyl-3-methyloxolan-2-yl]-2-(methylamino)acetic acid
PubChem CID175129667
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[(2R,3R)-5-(4-methoxyphenyl)sulfanyl-3-methyloxolan-2-yl]-2-(methylamino)acetic acid
SMILESCNC(C(=O)O)[C@@H]1OC(Sc2ccc(OC)cc2)C[C@H]1C
InChIInChI=1S/C15H21NO4S/c1-9-8-12(20-14(9)13(16-2)15(17)18)21-11-6-4-10(19-3)5-7-11/h4-7,9,12-14,16H,8H2,1-3H3,(H,17,18)/t9-,12?,13?,14-/m1/s1
InChIKeyWGTHBMDRTRAYSB-QKBYSORXSA-N
XLogP2.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-5-(4-methoxyphenyl)sulfanyl-3-methyloxolan-2-yl]-2-(methylamino)acetic acid?
The IUPAC name of 2-[(2R,3R)-5-(4-methoxyphenyl)sulfanyl-3-methyloxolan-2-yl]-2-(methylamino)acetic acid (CID 175129667) is 2-[(2R,3R)-5-(4-methoxyphenyl)sulfanyl-3-methyloxolan-2-yl]-2-(methylamino)acetic acid.
What is the SMILES notation for 2-[(2R,3R)-5-(4-methoxyphenyl)sulfanyl-3-methyloxolan-2-yl]-2-(methylamino)acetic acid?
The canonical SMILES for 2-[(2R,3R)-5-(4-methoxyphenyl)sulfanyl-3-methyloxolan-2-yl]-2-(methylamino)acetic acid is CNC(C(=O)O)[C@@H]1OC(Sc2ccc(OC)cc2)C[C@H]1C.
What is the InChIKey of 2-[(2R,3R)-5-(4-methoxyphenyl)sulfanyl-3-methyloxolan-2-yl]-2-(methylamino)acetic acid?
The InChIKey is WGTHBMDRTRAYSB-QKBYSORXSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-9-8-12(20-14(9)13(16-2)15(17)18)21-11-6-4-10(19-3)5-7-11/h4-7,9,12-14,16H,8H2,1-3H3,(H,17,18)/t9-,12?,13?,14-/m1/s1.
What are the key properties of 2-[(2R,3R)-5-(4-methoxyphenyl)sulfanyl-3-methyloxolan-2-yl]-2-(methylamino)acetic acid?
2-[(2R,3R)-5-(4-methoxyphenyl)sulfanyl-3-methyloxolan-2-yl]-2-(methylamino)acetic acid has a molecular weight of 311.40 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-5-(4-methoxyphenyl)sulfanyl-3-methyloxolan-2-yl]-2-(methylamino)acetic acid is sourced from PubChem (CID 175129667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).