(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid

C12H15NO7S — CID 80755909

IUPAC(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid
SMILESCOC(=O)c1cccc(CS(=O)(=O)N[C@H](CO)C(=O)O)c1
InChIInChI=1S/C12H15NO7S/c1-20-12(17)9-4-2-3-8(5-9)7-21(18,19)13-10(6-14)11(15)16/h2-5,10,13-14H,6-7H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyXJTTVZZOWNLLNO-SNVBAGLBSA-N
MW317.32 g/mol
LogP-0.66
Rot. Bonds7

About (2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid

(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid (PubChem CID 80755909) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid
PubChem CID80755909
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid
SMILESCOC(=O)c1cccc(CS(=O)(=O)N[C@H](CO)C(=O)O)c1
InChIInChI=1S/C12H15NO7S/c1-20-12(17)9-4-2-3-8(5-9)7-21(18,19)13-10(6-14)11(15)16/h2-5,10,13-14H,6-7H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyXJTTVZZOWNLLNO-SNVBAGLBSA-N
XLogP-0.66
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate
CID 115755172
methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate
CID 115754965
sodium (3-methoxycarbonylphenyl)methanesulfonate
CID 112705013
3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid
CID 43498960
methyl 3-(3-aminopropylsulfamoylmethyl)benzoate
CID 43605718
methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate
CID 115992108
2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid
CID 43362298
methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate
CID 164820756
methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate
CID 119976076
methyl 3-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoylmethyl)benzoate
CID 43597483
(2S)-2-(benzylsulfonylamino)-4-hydroxybutanoic acid
CID 104934956

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid (CID 80755909) is (2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid is COC(=O)c1cccc(CS(=O)(=O)N[C@H](CO)C(=O)O)c1.
What is the InChIKey of (2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid?
The InChIKey is XJTTVZZOWNLLNO-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15NO7S/c1-20-12(17)9-4-2-3-8(5-9)7-21(18,19)13-10(6-14)11(15)16/h2-5,10,13-14H,6-7H2,1H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid?
(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid has a molecular weight of 317.32 g/mol, XLogP of -0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid is sourced from PubChem (CID 80755909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).