2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid

C13H25N3O3S — CID 81474516

IUPAC2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CC(C)C(N(C)C)C1)C(=O)O
InChIInChI=1S/C13H25N3O3S/c1-9-7-16(8-11(9)15(2)3)13(19)14-10(12(17)18)5-6-20-4/h9-11H,5-8H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyVPHSIODFYCTYIM-UHFFFAOYSA-N
MW303.43 g/mol
LogP0.78
Rot. Bonds6

About 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid

2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 81474516) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID81474516
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CC(C)C(N(C)C)C1)C(=O)O
InChIInChI=1S/C13H25N3O3S/c1-9-7-16(8-11(9)15(2)3)13(19)14-10(12(17)18)5-6-20-4/h9-11H,5-8H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyVPHSIODFYCTYIM-UHFFFAOYSA-N
XLogP0.78
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]pentanoic acid
CID 107567351
(2S)-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]hexanoic acid
CID 107146370
(2S)-4-amino-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid
CID 81474444
4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 114538840
(2R)-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102961918
(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104910106
(2R)-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 81474894
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
(2R)-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910273
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124
(2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910317
(2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61191560

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 81474516) is 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)N1CC(C)C(N(C)C)C1)C(=O)O.
What is the InChIKey of 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VPHSIODFYCTYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-9-7-16(8-11(9)15(2)3)13(19)14-10(12(17)18)5-6-20-4/h9-11H,5-8H2,1-4H3,(H,14,19)(H,17,18).
What are the key properties of 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 303.43 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 81474516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).