(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid

C12H19NO4S — CID 54259808

IUPAC(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid
SMILESC=CCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)C(C)CS)C1
InChIInChI=1S/C12H19NO4S/c1-3-4-17-9-5-10(12(15)16)13(6-9)11(14)8(2)7-18/h3,8-10,18H,1,4-7H2,2H3,(H,15,16)/t8?,9-,10+/m1/s1
InChIKeyRCRPJLQOBNTHRZ-XVBQNVSMSA-N
MW273.35 g/mol
LogP0.81
Rot. Bonds6

About (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid (PubChem CID 54259808) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid
PubChem CID54259808
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid
SMILESC=CCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)C(C)CS)C1
InChIInChI=1S/C12H19NO4S/c1-3-4-17-9-5-10(12(15)16)13(6-9)11(14)8(2)7-18/h3,8-10,18H,1,4-7H2,2H3,(H,15,16)/t8?,9-,10+/m1/s1
InChIKeyRCRPJLQOBNTHRZ-XVBQNVSMSA-N
XLogP0.81
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid
CID 14036345
(2S,4R)-1-(2-aminoacetyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 138750394
(2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 14036337
(2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10086124
(2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid
CID 58212617
(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylpyrrolidine-2-carboxylic acid
CID 88746785
(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 22881982
(2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 22819396
(2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 88747419
(2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54204753
(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 22822683
1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61159404

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid (CID 54259808) is (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid is C=CCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)C(C)CS)C1.
What is the InChIKey of (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid?
The InChIKey is RCRPJLQOBNTHRZ-XVBQNVSMSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-3-4-17-9-5-10(12(15)16)13(6-9)11(14)8(2)7-18/h3,8-10,18H,1,4-7H2,2H3,(H,15,16)/t8?,9-,10+/m1/s1.
What are the key properties of (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid has a molecular weight of 273.35 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54259808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).