(2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid

C16H28N2O3S — CID 126426793

IUPAC(2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)C1(N2CCCC2)CCCCC1)C(=O)O
InChIInChI=1S/C16H28N2O3S/c1-22-12-7-13(14(19)20)17-15(21)16(8-3-2-4-9-16)18-10-5-6-11-18/h13H,2-12H2,1H3,(H,17,21)(H,19,20)/t13-/m1/s1
InChIKeyIEULOJNIYVXFLZ-CYBMUJFWSA-N
MW328.48 g/mol
LogP2.11
Rot. Bonds7

About (2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid

(2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid (PubChem CID 126426793) has the molecular formula C16H28N2O3S and a molecular weight of 328.48 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid
PubChem CID126426793
Molecular FormulaC16H28N2O3S
Molecular Weight328.48 g/mol
Exact Mass328.18
IUPAC Name(2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)C1(N2CCCC2)CCCCC1)C(=O)O
InChIInChI=1S/C16H28N2O3S/c1-22-12-7-13(14(19)20)17-15(21)16(8-3-2-4-9-16)18-10-5-6-11-18/h13H,2-12H2,1H3,(H,17,21)(H,19,20)/t13-/m1/s1
InChIKeyIEULOJNIYVXFLZ-CYBMUJFWSA-N
XLogP2.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61160012
(2R)-2-(8-azaspiro[4.5]decane-8-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104910293
(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63141298
(2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910190
(2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 7128712
4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid
CID 45253519
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63122631
2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63162019
(2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 110837384
(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104910645
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid (CID 126426793) is (2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid is CSCC[C@@H](NC(=O)C1(N2CCCC2)CCCCC1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid?
The InChIKey is IEULOJNIYVXFLZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H28N2O3S/c1-22-12-7-13(14(19)20)17-15(21)16(8-3-2-4-9-16)18-10-5-6-11-18/h13H,2-12H2,1H3,(H,17,21)(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid?
(2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid has a molecular weight of 328.48 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid is sourced from PubChem (CID 126426793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).