4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid

C11H20N2O3S — CID 61158625

IUPAC4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid
SMILESCSCCC(NC(=O)C1CCCNC1)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-17-6-4-9(11(15)16)13-10(14)8-3-2-5-12-7-8/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyGIWHWPCXYPLIIN-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.31
Rot. Bonds6

About 4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid

4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid (PubChem CID 61158625) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid
PubChem CID61158625
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid
SMILESCSCCC(NC(=O)C1CCCNC1)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-17-6-4-9(11(15)16)13-10(14)8-3-2-5-12-7-8/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyGIWHWPCXYPLIIN-UHFFFAOYSA-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

(2S)-2-[[(3S)-piperidine-3-carbonyl]amino]pentanoic acid
CID 107565163
(2S)-4-hydroxy-2-[[(3S)-piperidine-3-carbonyl]amino]butanoic acid
CID 107824929
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
2-(piperidine-3-carbonylamino)butanoic acid
CID 61159662
4-methoxy-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid
CID 81139656
4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid
CID 81140712
5-amino-5-oxo-2-(piperidine-3-carbonylamino)pentanoic acid
CID 61157039
(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate
CID 71408310
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid
CID 91203512
(2R)-4-hydroxy-2-(pyrrolidine-3-carbonylamino)butanoic acid
CID 107825270
(2S)-2-[[(3S)-piperidine-3-carbonyl]amino]propanoic acid
CID 81139769
N-(3-methylsulfanylpropyl)piperidine-3-carboxamide;hydrochloride
CID 119280390

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid (CID 61158625) is 4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid is CSCCC(NC(=O)C1CCCNC1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid?
The InChIKey is GIWHWPCXYPLIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-17-6-4-9(11(15)16)13-10(14)8-3-2-5-12-7-8/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid?
4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic 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 4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid is sourced from PubChem (CID 61158625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).