(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid

C9H12N2O6S — CID 104985718

IUPAC(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid
SMILESNS(=O)(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C9H12N2O6S/c10-18(16,17)11-6(9(14)15)3-5-1-2-7(12)8(13)4-5/h1-2,4,6,11-13H,3H2,(H,14,15)(H2,10,16,17)/t6-/m0/s1
InChIKeyVEWWIAPVFWWASM-LURJTMIESA-N
MW276.27 g/mol
LogP-1.11
Rot. Bonds5

About (2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid

(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid (PubChem CID 104985718) has the molecular formula C9H12N2O6S and a molecular weight of 276.27 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid
PubChem CID104985718
Molecular FormulaC9H12N2O6S
Molecular Weight276.27 g/mol
Exact Mass276.04
IUPAC Name(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid
SMILESNS(=O)(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C9H12N2O6S/c10-18(16,17)11-6(9(14)15)3-5-1-2-7(12)8(13)4-5/h1-2,4,6,11-13H,3H2,(H,14,15)(H2,10,16,17)/t6-/m0/s1
InChIKeyVEWWIAPVFWWASM-LURJTMIESA-N
XLogP-1.11
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 63689156
3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid
CID 61069877
3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid
CID 3251990
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
2-(2-diazohydrazinyl)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 19107651
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 24738911
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 61403134
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid
CID 87689118

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid?
The IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid (CID 104985718) is (2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid is NS(=O)(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid?
The InChIKey is VEWWIAPVFWWASM-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N2O6S/c10-18(16,17)11-6(9(14)15)3-5-1-2-7(12)8(13)4-5/h1-2,4,6,11-13H,3H2,(H,14,15)(H2,10,16,17)/t6-/m0/s1.
What are the key properties of (2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid?
(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid has a molecular weight of 276.27 g/mol, XLogP of -1.11, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid is sourced from PubChem (CID 104985718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).