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

C11H20N2O3S — CID 63141298

IUPAC(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C1(C)CCNC1)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-11(4-5-12-7-11)10(16)13-8(9(14)15)3-6-17-2/h8,12H,3-7H2,1-2H3,(H,13,16)(H,14,15)/t8-,11?/m0/s1
InChIKeyYYGJQEWXOMZPLE-YMNIQAILSA-N
MW260.36 g/mol
LogP0.31
Rot. Bonds6

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

(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 63141298) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID63141298
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C1(C)CCNC1)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-11(4-5-12-7-11)10(16)13-8(9(14)15)3-6-17-2/h8,12H,3-7H2,1-2H3,(H,13,16)(H,14,15)/t8-,11?/m0/s1
InChIKeyYYGJQEWXOMZPLE-YMNIQAILSA-N
XLogP0.31
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 ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63122631
2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid
CID 63141860
(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid
CID 104983323
3-methyl-N-(4-methylsulfanylbutan-2-yl)piperidine-3-carboxamide
CID 115747548
(2R)-4-hydroxy-2-[(3-methylpiperidine-3-carbonyl)amino]butanoic acid
CID 107825163
3-methyl-N-(1-methylsulfanylpropan-2-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 119796250
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61160012
(2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid
CID 126426793
(2R)-2-(8-azaspiro[4.5]decane-8-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104910293
(2R)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 113353123
2-methyl-3-[(3-methylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 63142174
(2S)-3,3-dimethyl-2-[(3-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 63141735

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 63141298) is (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)C1(C)CCNC1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is YYGJQEWXOMZPLE-YMNIQAILSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-11(4-5-12-7-11)10(16)13-8(9(14)15)3-6-17-2/h8,12H,3-7H2,1-2H3,(H,13,16)(H,14,15)/t8-,11?/m0/s1.
What are the key properties of (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 260.36 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 63141298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).