(2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid

C10H17NO3S — CID 168707525

IUPAC(2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N1CC(S)CC1=O
InChIInChI=1S/C10H17NO3S/c1-3-6(2)9(10(13)14)11-5-7(15)4-8(11)12/h6-7,9,15H,3-5H2,1-2H3,(H,13,14)/t6-,7?,9-/m0/s1
InChIKeyMYSZYOVGVLHHHT-LXZQMHNESA-N
MW231.32 g/mol
LogP1.02
Rot. Bonds4

About (2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid

(2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid (PubChem CID 168707525) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
PubChem CID168707525
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name(2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N1CC(S)CC1=O
InChIInChI=1S/C10H17NO3S/c1-3-6(2)9(10(13)14)11-5-7(15)4-8(11)12/h6-7,9,15H,3-5H2,1-2H3,(H,13,14)/t6-,7?,9-/m0/s1
InChIKeyMYSZYOVGVLHHHT-LXZQMHNESA-N
XLogP1.02
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxy-2-oxopyrrolidin-1-yl)-3-methylpentanoic acid
CID 168701417
(2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid
CID 168506448
(2S,3S)-3-methyl-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)pentanoic acid
CID 168716361
1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one
CID 168707526
3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707686
(2R,3S)-3-methyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680118
1-pentan-3-yl-4-sulfanylpyrrolidin-2-one
CID 168708150
tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate
CID 168707725
1-hexan-2-yl-4-sulfanylpyrrolidin-2-one
CID 168707704
(2S,3S)-3-methyl-2-(2-oxoimidazolidin-1-yl)pentanoic acid
CID 67409048
3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid
CID 168669110
1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168709223

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid (CID 168707525) is (2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid is CC[C@H](C)[C@@H](C(=O)O)N1CC(S)CC1=O.
What is the InChIKey of (2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid?
The InChIKey is MYSZYOVGVLHHHT-LXZQMHNESA-N. The full InChI is InChI=1S/C10H17NO3S/c1-3-6(2)9(10(13)14)11-5-7(15)4-8(11)12/h6-7,9,15H,3-5H2,1-2H3,(H,13,14)/t6-,7?,9-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid?
(2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid has a molecular weight of 231.32 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid is sourced from PubChem (CID 168707525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).