(2S)-5-methoxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]-5-oxopentanoic acid

C12H22N2O6S — CID 104935653

IUPAC(2S)-5-methoxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NS(=O)(=O)N1CCCC(C)C1)C(=O)O
InChIInChI=1S/C12H22N2O6S/c1-9-4-3-7-14(8-9)21(18,19)13-10(12(16)17)5-6-11(15)20-2/h9-10,13H,3-8H2,1-2H3,(H,16,17)/t9?,10-/m0/s1
InChIKeyMCGHZQMSUMHDGO-AXDSSHIGSA-N
MW322.38 g/mol
LogP-0.04
Rot. Bonds7

About (2S)-5-methoxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]-5-oxopentanoic acid

(2S)-5-methoxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]-5-oxopentanoic acid (PubChem CID 104935653) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is (2S)-5-methoxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-methoxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]-5-oxopentanoic acid
PubChem CID104935653
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name(2S)-5-methoxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NS(=O)(=O)N1CCCC(C)C1)C(=O)O
InChIInChI=1S/C12H22N2O6S/c1-9-4-3-7-14(8-9)21(18,19)13-10(12(16)17)5-6-11(15)20-2/h9-10,13H,3-8H2,1-2H3,(H,16,17)/t9?,10-/m0/s1
InChIKeyMCGHZQMSUMHDGO-AXDSSHIGSA-N
XLogP-0.04
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]butanoic acid
CID 61244989
methyl 2-[(3-methylpiperidin-1-yl)sulfonylamino]acetate
CID 43431574
2-methyl-6-[(3-methylpiperidin-1-yl)sulfonylamino]heptanoic acid
CID 65285279
methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481
(2R)-2-(cyclopentylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 114005100
(2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107826487
(2S)-2-(cyclohexylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 107823923
methyl 2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]propanoate
CID 71847849
2-[[(3-methylpiperidin-1-yl)sulfonylamino]methyl]pentanoic acid
CID 65221881
2-[(4-methylpiperidin-1-yl)sulfonylamino]pentanoic acid
CID 43631191
2-(cyclopropylsulfamoylamino)-5-methoxy-5-oxopentanoic acid
CID 114806990
methyl 4-[methyl-(3-methylpiperidin-1-yl)sulfonylamino]butanoate
CID 54942769

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-methoxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]-5-oxopentanoic acid (CID 104935653) is (2S)-5-methoxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-methoxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-methoxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]-5-oxopentanoic acid is COC(=O)CC[C@H](NS(=O)(=O)N1CCCC(C)C1)C(=O)O.
What is the InChIKey of (2S)-5-methoxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]-5-oxopentanoic acid?
The InChIKey is MCGHZQMSUMHDGO-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-9-4-3-7-14(8-9)21(18,19)13-10(12(16)17)5-6-11(15)20-2/h9-10,13H,3-8H2,1-2H3,(H,16,17)/t9?,10-/m0/s1.
What are the key properties of (2S)-5-methoxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]-5-oxopentanoic acid?
(2S)-5-methoxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]-5-oxopentanoic acid has a molecular weight of 322.38 g/mol, XLogP of -0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 104935653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).