(2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid

C11H14N2O7S — CID 104929109

IUPAC(2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid
SMILESCOC(=O)NS(=O)(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C11H14N2O7S/c1-20-11(17)13-21(18,19)12-9(10(15)16)6-7-2-4-8(14)5-3-7/h2-5,9,12,14H,6H2,1H3,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKeyAZNBTKBASNUPLY-VIFPVBQESA-N
MW318.31 g/mol
LogP-0.42
Rot. Bonds6

About (2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid (PubChem CID 104929109) has the molecular formula C11H14N2O7S and a molecular weight of 318.31 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid
PubChem CID104929109
Molecular FormulaC11H14N2O7S
Molecular Weight318.31 g/mol
Exact Mass318.05
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid
SMILESCOC(=O)NS(=O)(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C11H14N2O7S/c1-20-11(17)13-21(18,19)12-9(10(15)16)6-7-2-4-8(14)5-3-7/h2-5,9,12,14H,6H2,1H3,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKeyAZNBTKBASNUPLY-VIFPVBQESA-N
XLogP-0.42
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid
CID 104929105
(2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid
CID 30046268
(2R)-3-(4-hydroxyphenyl)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]propanoic acid
CID 104904509
(2S)-3-(4-hydroxyphenyl)-2-(propan-2-ylsulfonylamino)propanoic acid
CID 61144542
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 69341011
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid
CID 167978342
butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid
CID 174298948
2-(ethoxyamino)-3-(4-hydroxyphenyl)propanoic acid
CID 87113831
3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232
3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid
CID 114284796

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid (CID 104929109) is (2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid is COC(=O)NS(=O)(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid?
The InChIKey is AZNBTKBASNUPLY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O7S/c1-20-11(17)13-21(18,19)12-9(10(15)16)6-7-2-4-8(14)5-3-7/h2-5,9,12,14H,6H2,1H3,(H,13,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid has a molecular weight of 318.31 g/mol, XLogP of -0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid is sourced from PubChem (CID 104929109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).