(2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid

C8H13NO6S — CID 64553878

IUPAC(2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NS(=O)(=O)C1CC1)C(=O)O
InChIInChI=1S/C8H13NO6S/c1-15-7(10)4-6(8(11)12)9-16(13,14)5-2-3-5/h5-6,9H,2-4H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyZJXMPKNQAIWGTQ-LURJTMIESA-N
MW251.26 g/mol
LogP-0.92
Rot. Bonds6

About (2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid

(2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid (PubChem CID 64553878) has the molecular formula C8H13NO6S and a molecular weight of 251.26 g/mol. Its IUPAC name is (2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid
PubChem CID64553878
Molecular FormulaC8H13NO6S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Name(2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NS(=O)(=O)C1CC1)C(=O)O
InChIInChI=1S/C8H13NO6S/c1-15-7(10)4-6(8(11)12)9-16(13,14)5-2-3-5/h5-6,9H,2-4H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyZJXMPKNQAIWGTQ-LURJTMIESA-N
XLogP-0.92
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(cyclopentylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 114005100
(2S)-2-(cyclohexylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 107823923
(2R)-2-(cyclopropylsulfonylamino)-4-methylpentanoic acid
CID 78996641
2-(cyclopentylsulfonylamino)-4-methoxybutanoic acid
CID 105360794
4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid
CID 62049157
(2S)-2-(diethylsulfamoylamino)-4-methoxy-4-oxobutanoic acid
CID 63307130
2-(cyclopentylsulfonylamino)-3-hydroxypropanoic acid
CID 105360687
(2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoic acid
CID 79011296
(2S)-4-methoxy-4-oxo-2-(propylsulfamoylamino)butanoic acid
CID 104977912
2-(cyclohexylsulfonylamino)-4-methylpentanoic acid
CID 61065990
(2S)-2-(cyclohexylsulfonylamino)-4-methylpentanoic acid
CID 61155518
(2R)-4-hydroxy-2-(oxan-4-ylsulfonylamino)butanoic acid
CID 104933880

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid (CID 64553878) is (2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NS(=O)(=O)C1CC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid?
The InChIKey is ZJXMPKNQAIWGTQ-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO6S/c1-15-7(10)4-6(8(11)12)9-16(13,14)5-2-3-5/h5-6,9H,2-4H2,1H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid?
(2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid has a molecular weight of 251.26 g/mol, XLogP of -0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 64553878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).