(2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid

C8H15NO7S — CID 104935864

IUPAC(2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid
SMILESCOC(=O)CCCS(=O)(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C8H15NO7S/c1-16-7(11)3-2-4-17(14,15)9-5-6(10)8(12)13/h6,9-10H,2-5H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeyVGFDGQCOISNTEB-LURJTMIESA-N
MW269.27 g/mol
LogP-1.70
Rot. Bonds8

About (2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid

(2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid (PubChem CID 104935864) has the molecular formula C8H15NO7S and a molecular weight of 269.27 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid
PubChem CID104935864
Molecular FormulaC8H15NO7S
Molecular Weight269.27 g/mol
Exact Mass269.06
IUPAC Name(2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid
SMILESCOC(=O)CCCS(=O)(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C8H15NO7S/c1-16-7(11)3-2-4-17(14,15)9-5-6(10)8(12)13/h6,9-10H,2-5H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeyVGFDGQCOISNTEB-LURJTMIESA-N
XLogP-1.70
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-hydroxy-3-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 107835237
methyl 4-(2,3-dihydroxypropylsulfamoyl)butanoate
CID 66177756
methyl 4-(2,2-diethoxyethylsulfamoyl)butanoate
CID 79547273
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]butanoate
CID 115303566
2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid
CID 54952165
methyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]sulfamoyl]butanoate
CID 112691943
methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate
CID 54951863
2-[[(3-methoxy-3-oxopropyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474833
methyl 4-(3-iodopropylsulfamoyl)butanoate
CID 106442100
methyl 4-(prop-2-enylsulfamoyl)butanoate
CID 61460361
methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate
CID 61460318
methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate
CID 54952218

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid (CID 104935864) is (2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid is COC(=O)CCCS(=O)(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid?
The InChIKey is VGFDGQCOISNTEB-LURJTMIESA-N. The full InChI is InChI=1S/C8H15NO7S/c1-16-7(11)3-2-4-17(14,15)9-5-6(10)8(12)13/h6,9-10H,2-5H2,1H3,(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid?
(2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid has a molecular weight of 269.27 g/mol, XLogP of -1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 104935864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).