(2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid

C12H15NO7S — CID 104933997

IUPAC(2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid
SMILESCOC(=O)c1cccc(S(=O)(=O)NCC[C@H](O)C(=O)O)c1
InChIInChI=1S/C12H15NO7S/c1-20-12(17)8-3-2-4-9(7-8)21(18,19)13-6-5-10(14)11(15)16/h2-4,7,10,13-14H,5-6H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyMZPMRKYUWVCFKC-JTQLQIEISA-N
MW317.32 g/mol
LogP-0.41
Rot. Bonds7

About (2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid

(2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid (PubChem CID 104933997) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid
PubChem CID104933997
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name(2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid
SMILESCOC(=O)c1cccc(S(=O)(=O)NCC[C@H](O)C(=O)O)c1
InChIInChI=1S/C12H15NO7S/c1-20-12(17)8-3-2-4-9(7-8)21(18,19)13-6-5-10(14)11(15)16/h2-4,7,10,13-14H,5-6H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyMZPMRKYUWVCFKC-JTQLQIEISA-N
XLogP-0.41
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 ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(3-hydroxybutylsulfamoyl)benzoate
CID 64913335
2-hydroxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid
CID 107835264
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145
methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate
CID 115628671
methyl 3-[2-(N-methylanilino)ethylsulfamoyl]benzoate
CID 94612911
2-[(3-methoxycarbonylphenyl)sulfonylamino]pentanoic acid
CID 43631243
methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate
CID 114616574
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
(2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934017

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid (CID 104933997) is (2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid is COC(=O)c1cccc(S(=O)(=O)NCC[C@H](O)C(=O)O)c1.
What is the InChIKey of (2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid?
The InChIKey is MZPMRKYUWVCFKC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO7S/c1-20-12(17)8-3-2-4-9(7-8)21(18,19)13-6-5-10(14)11(15)16/h2-4,7,10,13-14H,5-6H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid?
(2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid has a molecular weight of 317.32 g/mol, XLogP of -0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 104933997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).