3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid

C17H22N4O9S2 — CID 160621703

IUPAC3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid
SMILESCc1ccc(NC(=O)NC[C@H](N)C(=O)O)cc1S(=O)(=O)O.Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C11H15N3O6S.C6H7NO3S/c1-6-2-3-7(4-9(6)21(18,19)20)14-11(17)13-5-8(12)10(15)16;7-5-2-1-3-6(4-5)11(8,9)10/h2-4,8H,5,12H2,1H3,(H,15,16)(H2,13,14,17)(H,18,19,20);1-4H,7H2,(H,8,9,10)/t8-;/m0./s1
InChIKeyRGUAXFUZDYYIBQ-QRPNPIFTSA-N
MW490.52 g/mol
LogP0.29
Rot. Bonds6

About 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid

3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid (PubChem CID 160621703) has the molecular formula C17H22N4O9S2 and a molecular weight of 490.52 g/mol. Its IUPAC name is 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid
PubChem CID160621703
Molecular FormulaC17H22N4O9S2
Molecular Weight490.52 g/mol
Exact Mass490.08
IUPAC Name3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid
SMILESCc1ccc(NC(=O)NC[C@H](N)C(=O)O)cc1S(=O)(=O)O.Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C11H15N3O6S.C6H7NO3S/c1-6-2-3-7(4-9(6)21(18,19)20)14-11(17)13-5-8(12)10(15)16;7-5-2-1-3-6(4-5)11(8,9)10/h2-4,8H,5,12H2,1H3,(H,15,16)(H2,13,14,17)(H,18,19,20);1-4H,7H2,(H,8,9,10)/t8-;/m0./s1
InChIKeyRGUAXFUZDYYIBQ-QRPNPIFTSA-N
XLogP0.29
TPSA239.21 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 50.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid (CID 160621703) is 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid is Cc1ccc(NC(=O)NC[C@H](N)C(=O)O)cc1S(=O)(=O)O.Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid?
The InChIKey is RGUAXFUZDYYIBQ-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H15N3O6S.C6H7NO3S/c1-6-2-3-7(4-9(6)21(18,19)20)14-11(17)13-5-8(12)10(15)16;7-5-2-1-3-6(4-5)11(8,9)10/h2-4,8H,5,12H2,1H3,(H,15,16)(H2,13,14,17)(H,18,19,20);1-4H,7H2,(H,8,9,10)/t8-;/m0./s1.
What are the key properties of 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid?
3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid has a molecular weight of 490.52 g/mol, XLogP of 0.29, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 160621703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).