(3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid

C11H20N2O3S — CID 104863169

IUPAC(3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
SMILESCSCC(C)NC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C11H20N2O3S/c1-8(7-17-2)12-11(16)13-5-3-4-9(6-13)10(14)15/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)/t8?,9-/m0/s1
InChIKeyMCCLQUHGHCQKOJ-GKAPJAKFSA-N
MW260.36 g/mol
LogP1.24
Rot. Bonds4

About (3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid

(3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 104863169) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is (3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID104863169
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name(3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
SMILESCSCC(C)NC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C11H20N2O3S/c1-8(7-17-2)12-11(16)13-5-3-4-9(6-13)10(14)15/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)/t8?,9-/m0/s1
InChIKeyMCCLQUHGHCQKOJ-GKAPJAKFSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(1-cyclopropylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 81125514
2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid
CID 113472935
(3S)-1-(pent-4-en-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 104861496
1-(1-cyclopropylethylcarbamoyl)piperidine-3-carboxylic acid
CID 43533691
(3R)-1-(1-cyclohexylethylcarbamoyl)piperidine-3-carboxylic acid
CID 81120508
(3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 104921713
(3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104861473
(3R)-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 81120052
(3R)-1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 81120213
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990
1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032946
(3R)-1-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 81120309

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid (CID 104863169) is (3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid is CSCC(C)NC(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is MCCLQUHGHCQKOJ-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-8(7-17-2)12-11(16)13-5-3-4-9(6-13)10(14)15/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)/t8?,9-/m0/s1.
What are the key properties of (3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid?
(3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 260.36 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 104863169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).