(2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid

C9H14N2O6S — CID 114005099

IUPAC(2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NS(=O)(=O)C(C)C#N)C(=O)O
InChIInChI=1S/C9H14N2O6S/c1-6(5-10)18(15,16)11-7(9(13)14)3-4-8(12)17-2/h6-7,11H,3-4H2,1-2H3,(H,13,14)/t6?,7-/m1/s1
InChIKeyUCSWKRCYGYDDPH-COBSHVIPSA-N
MW278.29 g/mol
LogP-0.78
Rot. Bonds7

About (2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid

(2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid (PubChem CID 114005099) has the molecular formula C9H14N2O6S and a molecular weight of 278.29 g/mol. Its IUPAC name is (2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid
PubChem CID114005099
Molecular FormulaC9H14N2O6S
Molecular Weight278.29 g/mol
Exact Mass278.06
IUPAC Name(2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NS(=O)(=O)C(C)C#N)C(=O)O
InChIInChI=1S/C9H14N2O6S/c1-6(5-10)18(15,16)11-7(9(13)14)3-4-8(12)17-2/h6-7,11H,3-4H2,1-2H3,(H,13,14)/t6?,7-/m1/s1
InChIKeyUCSWKRCYGYDDPH-COBSHVIPSA-N
XLogP-0.78
TPSA133.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-5-ethoxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-5-oxopentanoic acid
CID 107039393
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
(2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid
CID 114005093
(2R)-5-amino-2-(1-cyanopropylsulfonylamino)-5-oxopentanoic acid
CID 107830169
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 106265938
(2R)-2-(cyclopentylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 114005100
2-(cyclopropylsulfamoylamino)-5-methoxy-5-oxopentanoic acid
CID 114806990
(2S)-5-methoxy-2-(methylamino)-5-oxopentanoic acid;hydrochloride
CID 122173679
5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid
CID 114806989
(2S)-2-(cyclohexylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 107823923
methyl 4,4-dicyanobutanoate
CID 14027172
(2R)-4-hydroxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]butanoic acid
CID 107824107

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid (CID 114005099) is (2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@@H](NS(=O)(=O)C(C)C#N)C(=O)O.
What is the InChIKey of (2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid?
The InChIKey is UCSWKRCYGYDDPH-COBSHVIPSA-N. The full InChI is InChI=1S/C9H14N2O6S/c1-6(5-10)18(15,16)11-7(9(13)14)3-4-8(12)17-2/h6-7,11H,3-4H2,1-2H3,(H,13,14)/t6?,7-/m1/s1.
What are the key properties of (2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid?
(2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid has a molecular weight of 278.29 g/mol, XLogP of -0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 114005099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).