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

C11H20N2O3S — CID 63715316

IUPAC2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1CNCC1C)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-7-5-12-6-8(7)10(14)13-9(11(15)16)3-4-17-2/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPMPSJMFLZJGWAK-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.16
Rot. Bonds6

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

2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 63715316) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID63715316
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1CNCC1C)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-7-5-12-6-8(7)10(14)13-9(11(15)16)3-4-17-2/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPMPSJMFLZJGWAK-UHFFFAOYSA-N
XLogP0.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909244
(2S)-5-amino-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]-5-oxopentanoic acid
CID 98541910
4-methyl-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]pentanoic acid
CID 114084816
4-methyl-N-(2-methylsulfanylethyl)pyrrolidine-3-carboxamide
CID 63959724
(2S)-2-[2-(azetidin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 104892283
4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid
CID 61158625
4-methyl-N-(1-methylsulfanylbutan-2-yl)pyrrolidine-3-carboxamide
CID 115977036
N-(4-ethylsulfanylbutan-2-yl)-4-methylpyrrolidine-3-carboxamide
CID 115747672
(2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909206
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
4-methyl-N-pentan-2-ylpyrrolidine-3-carboxamide
CID 63720958
2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114105119

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 63715316) is 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C1CNCC1C)C(=O)O.
What is the InChIKey of 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PMPSJMFLZJGWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-7-5-12-6-8(7)10(14)13-9(11(15)16)3-4-17-2/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 260.36 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 63715316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).