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

C7H13NO7S — CID 61458313

IUPAC(2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid
SMILESCOC(=O)CCS(=O)(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C7H13NO7S/c1-15-6(10)2-3-16(13,14)8-5(4-9)7(11)12/h5,8-9H,2-4H2,1H3,(H,11,12)/t5-/m0/s1
InChIKeyXWKXFETWCYZMLP-YFKPBYRVSA-N
MW255.25 g/mol
LogP-2.09
Rot. Bonds7

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

(2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid (PubChem CID 61458313) has the molecular formula C7H13NO7S and a molecular weight of 255.25 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid
PubChem CID61458313
Molecular FormulaC7H13NO7S
Molecular Weight255.25 g/mol
Exact Mass255.04
IUPAC Name(2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid
SMILESCOC(=O)CCS(=O)(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C7H13NO7S/c1-15-6(10)2-3-16(13,14)8-5(4-9)7(11)12/h5,8-9H,2-4H2,1H3,(H,11,12)/t5-/m0/s1
InChIKeyXWKXFETWCYZMLP-YFKPBYRVSA-N
XLogP-2.09
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-2.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]butanoic acid
CID 62480752
(2R)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906584
2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid
CID 54952165
methyl 3-(propan-2-ylsulfamoyl)propanoate
CID 64590435
3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid
CID 101050675
(2R)-4-amino-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-4-oxobutanoic acid
CID 104935127
(2S)-2-hydroxy-3-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 107835237
(2R)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 78972767
(2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 62955917
methyl 3-(1-cyanoethylsulfamoyl)propanoate
CID 61458553
methyl 3-(3-oxopentan-2-ylsulfamoyl)propanoate
CID 64994359
methyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate
CID 106353436

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid (CID 61458313) is (2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid is COC(=O)CCS(=O)(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid?
The InChIKey is XWKXFETWCYZMLP-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13NO7S/c1-15-6(10)2-3-16(13,14)8-5(4-9)7(11)12/h5,8-9H,2-4H2,1H3,(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid?
(2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid has a molecular weight of 255.25 g/mol, XLogP of -2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 61458313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).