(2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid

C8H16N2O2S — CID 86749247

IUPAC(2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid
SMILESN[C@@H](CS)CN1CCC[C@H]1C(=O)O
InChIInChI=1S/C8H16N2O2S/c9-6(5-13)4-10-3-1-2-7(10)8(11)12/h6-7,13H,1-5,9H2,(H,11,12)/t6-,7+/m1/s1
InChIKeyLECGRUWOPVGZET-RQJHMYQMSA-N
MW204.29 g/mol
LogP-0.21
Rot. Bonds4

About (2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid (PubChem CID 86749247) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid
PubChem CID86749247
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Name(2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid
SMILESN[C@@H](CS)CN1CCC[C@H]1C(=O)O
InChIInChI=1S/C8H16N2O2S/c9-6(5-13)4-10-3-1-2-7(10)8(11)12/h6-7,13H,1-5,9H2,(H,11,12)/t6-,7+/m1/s1
InChIKeyLECGRUWOPVGZET-RQJHMYQMSA-N
XLogP-0.21
TPSA66.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 5-0.21
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

(2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid
CID 122038699
1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 70215811
(2S)-1-(2-methylpropyl)pyrrolidine-2-carboxylic acid;sulfane
CID 160932725
(2S)-1-(2-sulfanylethyl)pyrrolidine-2-carboxylic acid
CID 45116092
1-ethylpyrrolidine-2-carboxylic acid
CID 19371949
CID 66737893
CID 66737893
(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 3037777
(2S)-1-(2-amino-2-oxoethyl)pyrrolidine-2-carboxylic acid
CID 57122490
1-(2-aminoethyl)pyrrolidine-2-carboxylic acid
CID 63653380
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
CID 138991676
(2S)-1-(2-deuterioethyl)pyrrolidine-2-carboxylic acid
CID 142681934
1-(2-oxobutyl)pyrrolidine-2-carboxylic acid
CID 82406232

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid (CID 86749247) is (2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid is N[C@@H](CS)CN1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LECGRUWOPVGZET-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H16N2O2S/c9-6(5-13)4-10-3-1-2-7(10)8(11)12/h6-7,13H,1-5,9H2,(H,11,12)/t6-,7+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid has a molecular weight of 204.29 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 86749247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).