(2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid

C7H11NO4S — CID 168707868

IUPAC(2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
SMILESO=C(O)[C@@H](O)CN1CC(S)CC1=O
InChIInChI=1S/C7H11NO4S/c9-5(7(11)12)3-8-2-4(13)1-6(8)10/h4-5,9,13H,1-3H2,(H,11,12)/t4?,5-/m0/s1
InChIKeyMHSWYJWDOOSRAJ-AKGZTFGVSA-N
MW205.23 g/mol
LogP-1.04
Rot. Bonds3

About (2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid

(2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid (PubChem CID 168707868) has the molecular formula C7H11NO4S and a molecular weight of 205.23 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
PubChem CID168707868
Molecular FormulaC7H11NO4S
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name(2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
SMILESO=C(O)[C@@H](O)CN1CC(S)CC1=O
InChIInChI=1S/C7H11NO4S/c9-5(7(11)12)3-8-2-4(13)1-6(8)10/h4-5,9,13H,1-3H2,(H,11,12)/t4?,5-/m0/s1
InChIKeyMHSWYJWDOOSRAJ-AKGZTFGVSA-N
XLogP-1.04
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoroethyl)-4-sulfanylpyrrolidin-2-one
CID 168709258
(2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid
CID 168704541
7-(2-oxo-4-sulfanylpyrrolidin-1-yl)heptanoic acid
CID 168709291
1-(2-hydroxyethyl)-4-sulfanylpyrrolidin-2-one
CID 168709345
3-hydroxy-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid
CID 168669448
1-(6-hydroxyhexyl)-4-sulfanylpyrrolidin-2-one
CID 168709296
2-hydroxy-3-(2-oxopyrrolidin-1-yl)propanoic acid
CID 66167247
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-hydroxybutanoic acid
CID 168658977
(2S)-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-hydroxybutanoic acid
CID 168695887
(2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707525
1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 82675148
1-[2-(propan-2-ylamino)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708064

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid (CID 168707868) is (2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid is O=C(O)[C@@H](O)CN1CC(S)CC1=O.
What is the InChIKey of (2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid?
The InChIKey is MHSWYJWDOOSRAJ-AKGZTFGVSA-N. The full InChI is InChI=1S/C7H11NO4S/c9-5(7(11)12)3-8-2-4(13)1-6(8)10/h4-5,9,13H,1-3H2,(H,11,12)/t4?,5-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid?
(2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid has a molecular weight of 205.23 g/mol, XLogP of -1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 168707868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).