(2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid

C9H10BrNO7S2 — CID 61142027

IUPAC(2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid
SMILESCOC(=O)c1cc(S(=O)(=O)N[C@@H](CO)C(=O)O)c(Br)s1
InChIInChI=1S/C9H10BrNO7S2/c1-18-9(15)5-2-6(7(10)19-5)20(16,17)11-4(3-12)8(13)14/h2,4,11-12H,3H2,1H3,(H,13,14)/t4-/m0/s1
InChIKeyDRLWEOJAHPHTPX-BYPYZUCNSA-N
MW388.22 g/mol
LogP0.02
Rot. Bonds6

About (2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid

(2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid (PubChem CID 61142027) has the molecular formula C9H10BrNO7S2 and a molecular weight of 388.22 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid
PubChem CID61142027
Molecular FormulaC9H10BrNO7S2
Molecular Weight388.22 g/mol
Exact Mass386.91
IUPAC Name(2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid
SMILESCOC(=O)c1cc(S(=O)(=O)N[C@@H](CO)C(=O)O)c(Br)s1
InChIInChI=1S/C9H10BrNO7S2/c1-18-9(15)5-2-6(7(10)19-5)20(16,17)11-4(3-12)8(13)14/h2,4,11-12H,3H2,1H3,(H,13,14)/t4-/m0/s1
InChIKeyDRLWEOJAHPHTPX-BYPYZUCNSA-N
XLogP0.02
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid
CID 107564848
methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate
CID 61247521
methyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate
CID 43624311
methyl 5-bromo-4-[(3-hydroxy-2-methylpropyl)sulfamoyl]thiophene-2-carboxylate
CID 65034395
(2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
CID 61141773
methyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-5-bromothiophene-2-carboxylate
CID 65188352
5-bromo-4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 60780487
(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80755913
methyl 5-bromo-4-[[(2R)-2-hydroxypropyl]sulfamoyl]thiophene-2-carboxylate
CID 83030015
5-bromo-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]thiophene-2-carboxylic acid
CID 43714248
methyl 5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]sulfamoyl]thiophene-2-carboxylate
CID 104600258
(2S)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 79987764

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid (CID 61142027) is (2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid is COC(=O)c1cc(S(=O)(=O)N[C@@H](CO)C(=O)O)c(Br)s1.
What is the InChIKey of (2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid?
The InChIKey is DRLWEOJAHPHTPX-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H10BrNO7S2/c1-18-9(15)5-2-6(7(10)19-5)20(16,17)11-4(3-12)8(13)14/h2,4,11-12H,3H2,1H3,(H,13,14)/t4-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid?
(2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid has a molecular weight of 388.22 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61142027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).