(3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid

C11H20N2O3S — CID 81125404

IUPAC(3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
SMILESCSCC[C@H](N)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C11H20N2O3S/c1-17-6-4-9(12)10(14)13-5-2-3-8(7-13)11(15)16/h8-9H,2-7,12H2,1H3,(H,15,16)/t8-,9-/m0/s1
InChIKeyCOTINBNDQWPSTO-IUCAKERBSA-N
MW260.36 g/mol
LogP0.39
Rot. Bonds5

About (3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid

(3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid (PubChem CID 81125404) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
PubChem CID81125404
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name(3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
SMILESCSCC[C@H](N)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C11H20N2O3S/c1-17-6-4-9(12)10(14)13-5-2-3-8(7-13)11(15)16/h8-9H,2-7,12H2,1H3,(H,15,16)/t8-,9-/m0/s1
InChIKeyCOTINBNDQWPSTO-IUCAKERBSA-N
XLogP0.39
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 104907990
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
1-(2-amino-4-methoxybutanoyl)piperidine-3-carboxylic acid
CID 62475203
1-(2-amino-3-carboxypropanoyl)piperidine-3-carboxylic acid
CID 64897100
(2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 103950968
(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 104908549
1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 43183413
(2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one
CID 61169174
1-[(2R)-2-aminopentanoyl]pyrrolidine-3-carboxylic acid
CID 103848580
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 103532899
(2R)-2-amino-4-methylsulfanyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 104907907
1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-3-carboxylic acid
CID 61157543

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid (CID 81125404) is (3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid is CSCC[C@H](N)C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid?
The InChIKey is COTINBNDQWPSTO-IUCAKERBSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-17-6-4-9(12)10(14)13-5-2-3-8(7-13)11(15)16/h8-9H,2-7,12H2,1H3,(H,15,16)/t8-,9-/m0/s1.
What are the key properties of (3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid?
(3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid has a molecular weight of 260.36 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81125404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).