methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate

C12H19NO4S — CID 10978648

IUPACmethyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CSC(C)=O
InChIInChI=1S/C12H19NO4S/c1-8(7-18-9(2)14)11(15)13-6-4-5-10(13)12(16)17-3/h8,10H,4-7H2,1-3H3/t8-,10+/m1/s1
InChIKeyMKIMCTFRLIWYBV-SCZZXKLOSA-N
MW273.35 g/mol
LogP1.07
Rot. Bonds4

About methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 10978648) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID10978648
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Namemethyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CSC(C)=O
InChIInChI=1S/C12H19NO4S/c1-8(7-18-9(2)14)11(15)13-6-4-5-10(13)12(16)17-3/h8,10H,4-7H2,1-3H3/t8-,10+/m1/s1
InChIKeyMKIMCTFRLIWYBV-SCZZXKLOSA-N
XLogP1.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline
CID 689016
(2S,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 14036331
1-((2S)-2-Methyl-3-(methylthio)-1-oxopropyl)-L-proline
CID 132883
(2S,4S)-4-methylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 14036330
(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 11859209
Methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
Captopril Ethyl Ester
CID 10131091
(2S)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 14036343
(2S)-1-(2-acetylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 44378615
1-(3-(Acetylthio)-2-methylpropanyl)-l-proline
CID 12763949
L-Proline, 1-(2-methyl-3-(methylthio)-1-oxopropyl)-, (S)-
CID 21355178
(2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 6921658

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate (CID 10978648) is methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CSC(C)=O.
What is the InChIKey of methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is MKIMCTFRLIWYBV-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-8(7-18-9(2)14)11(15)13-6-4-5-10(13)12(16)17-3/h8,10H,4-7H2,1-3H3/t8-,10+/m1/s1.
What are the key properties of methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 273.35 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10978648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).