(2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid

C11H20N2O3S — CID 93031221

IUPAC(2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC1CCN(C(=O)CSC[C@@H](N)C(=O)O)CC1
InChIInChI=1S/C11H20N2O3S/c1-8-2-4-13(5-3-8)10(14)7-17-6-9(12)11(15)16/h8-9H,2-7,12H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyZWXQUVBAKCVPEZ-SECBINFHSA-N
MW260.36 g/mol
LogP0.39
Rot. Bonds5

About (2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid

(2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 93031221) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID93031221
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name(2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC1CCN(C(=O)CSC[C@@H](N)C(=O)O)CC1
InChIInChI=1S/C11H20N2O3S/c1-8-2-4-13(5-3-8)10(14)7-17-6-9(12)11(15)16/h8-9H,2-7,12H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyZWXQUVBAKCVPEZ-SECBINFHSA-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

2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 64915687
2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 43176433
(2S)-2-amino-5-(4-methylpiperidin-1-yl)-5-oxopentanoic acid
CID 101056620
ethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate
CID 78760579
2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 60929526
(2S)-2-amino-1-(4-methylpiperidin-1-yl)butan-1-one
CID 79025031
2-hydroxy-1-(4-methylpiperidin-1-yl)ethanone
CID 16769494
2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 96537967
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate
CID 21490093
2-bromo-1-(4-methylpiperidin-1-yl)ethanone
CID 52984046
ethane;1-(4-methylpiperidin-1-yl)propan-1-one
CID 143648090
1-[2-(2-aminobutylsulfanyl)acetyl]piperidine-4-carbohydrazide
CID 66231444

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid (CID 93031221) is (2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid is CC1CCN(C(=O)CSC[C@@H](N)C(=O)O)CC1.
What is the InChIKey of (2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is ZWXQUVBAKCVPEZ-SECBINFHSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-8-2-4-13(5-3-8)10(14)7-17-6-9(12)11(15)16/h8-9H,2-7,12H2,1H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid?
(2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic 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 (2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 93031221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).