methyl 4-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2-methyl-3-(2-oxopyrrolidin-1-yl)butanoate

C15H26N2O4S — CID 134509326

IUPACmethyl 4-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2-methyl-3-(2-oxopyrrolidin-1-yl)butanoate
SMILESCOC(=O)C(C)C(CSCCC(=O)N(C)C)N1CCCC1=O
InChIInChI=1S/C15H26N2O4S/c1-11(15(20)21-4)12(17-8-5-6-14(17)19)10-22-9-7-13(18)16(2)3/h11-12H,5-10H2,1-4H3
InChIKeyHUQQPYUQJAZYRT-UHFFFAOYSA-N
MW330.45 g/mol
LogP1.00
Rot. Bonds8

About methyl 4-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2-methyl-3-(2-oxopyrrolidin-1-yl)butanoate

methyl 4-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2-methyl-3-(2-oxopyrrolidin-1-yl)butanoate (PubChem CID 134509326) has the molecular formula C15H26N2O4S and a molecular weight of 330.45 g/mol. Its IUPAC name is methyl 4-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2-methyl-3-(2-oxopyrrolidin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2-methyl-3-(2-oxopyrrolidin-1-yl)butanoate
PubChem CID134509326
Molecular FormulaC15H26N2O4S
Molecular Weight330.45 g/mol
Exact Mass330.16
IUPAC Namemethyl 4-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2-methyl-3-(2-oxopyrrolidin-1-yl)butanoate
SMILESCOC(=O)C(C)C(CSCCC(=O)N(C)C)N1CCCC1=O
InChIInChI=1S/C15H26N2O4S/c1-11(15(20)21-4)12(17-8-5-6-14(17)19)10-22-9-7-13(18)16(2)3/h11-12H,5-10H2,1-4H3
InChIKeyHUQQPYUQJAZYRT-UHFFFAOYSA-N
XLogP1.00
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(2-oxopyrrolidin-1-yl)butanoate
CID 68788045
N',N'-dimethyl-2-(2-oxopyrrolidin-1-yl)butanediamide
CID 70622201
methyl 2-hydroxy-2-(2-oxopyrrolidin-1-yl)acetate
CID 139781503
1-O-methyl 4-O-(2-methylpropyl) 2,3-bis[1-(2-oxopyrrolidin-1-yl)propyl]butanedioate
CID 121247806
methyl (2S)-2-(2-oxopyrrolidin-1-yl)butanoate;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide;(2R)-2-(2-oxopyrrolidin-1-yl)butanamide;(2S)-2-(2-oxopyrrolidin-1-yl)butanoic acid
CID 161428490
1-(2-oxopyrrolidin-1-yl)ethyl 2,2-dimethylpropanoate
CID 19710525
3-(2-aminobutylsulfanyl)-N,N-dimethylpropanamide
CID 66229613
methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate
CID 145448652
2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate
CID 58875512
2-(2-oxopyrrolidin-1-yl)butanamide;propane
CID 154648377
methyl 2-(2-oxoazetidin-1-yl)butanoate
CID 20617418
2-(2-oxopyrrolidin-1-yl)propanehydrazide
CID 13150926

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2-methyl-3-(2-oxopyrrolidin-1-yl)butanoate?
The IUPAC name of methyl 4-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2-methyl-3-(2-oxopyrrolidin-1-yl)butanoate (CID 134509326) is methyl 4-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2-methyl-3-(2-oxopyrrolidin-1-yl)butanoate.
What is the SMILES notation for methyl 4-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2-methyl-3-(2-oxopyrrolidin-1-yl)butanoate?
The canonical SMILES for methyl 4-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2-methyl-3-(2-oxopyrrolidin-1-yl)butanoate is COC(=O)C(C)C(CSCCC(=O)N(C)C)N1CCCC1=O.
What is the InChIKey of methyl 4-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2-methyl-3-(2-oxopyrrolidin-1-yl)butanoate?
The InChIKey is HUQQPYUQJAZYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4S/c1-11(15(20)21-4)12(17-8-5-6-14(17)19)10-22-9-7-13(18)16(2)3/h11-12H,5-10H2,1-4H3.
What are the key properties of methyl 4-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2-methyl-3-(2-oxopyrrolidin-1-yl)butanoate?
methyl 4-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2-methyl-3-(2-oxopyrrolidin-1-yl)butanoate has a molecular weight of 330.45 g/mol, XLogP of 1.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(dimethylamino)-3-oxopropyl]sulfanyl-2-methyl-3-(2-oxopyrrolidin-1-yl)butanoate is sourced from PubChem (CID 134509326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).