2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]propanoic acid

C10H11ClN2O8S — CID 54588640

IUPAC2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]propanoic acid
SMILESNC(COC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)O
InChIInChI=1S/C10H11ClN2O8S/c11-4-1-6(8(14)7(2-4)22(18,19)20)13-10(17)21-3-5(12)9(15)16/h1-2,5,14H,3,12H2,(H,13,17)(H,15,16)(H,18,19,20)
InChIKeyHIZJIIBWPPVGBI-UHFFFAOYSA-N
MW354.72 g/mol
LogP0.25
Rot. Bonds5

About 2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]propanoic acid

2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]propanoic acid (PubChem CID 54588640) has the molecular formula C10H11ClN2O8S and a molecular weight of 354.72 g/mol. Its IUPAC name is 2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]propanoic acid
PubChem CID54588640
Molecular FormulaC10H11ClN2O8S
Molecular Weight354.72 g/mol
Exact Mass353.99
IUPAC Name2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]propanoic acid
SMILESNC(COC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)O
InChIInChI=1S/C10H11ClN2O8S/c11-4-1-6(8(14)7(2-4)22(18,19)20)13-10(17)21-3-5(12)9(15)16/h1-2,5,14H,3,12H2,(H,13,17)(H,15,16)(H,18,19,20)
InChIKeyHIZJIIBWPPVGBI-UHFFFAOYSA-N
XLogP0.25
TPSA176.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]propanoic acid?
The IUPAC name of 2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]propanoic acid (CID 54588640) is 2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]propanoic acid.
What is the SMILES notation for 2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]propanoic acid?
The canonical SMILES for 2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]propanoic acid is NC(COC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)O.
What is the InChIKey of 2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]propanoic acid?
The InChIKey is HIZJIIBWPPVGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O8S/c11-4-1-6(8(14)7(2-4)22(18,19)20)13-10(17)21-3-5(12)9(15)16/h1-2,5,14H,3,12H2,(H,13,17)(H,15,16)(H,18,19,20).
What are the key properties of 2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]propanoic acid?
2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]propanoic acid has a molecular weight of 354.72 g/mol, XLogP of 0.25, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]propanoic acid is sourced from PubChem (CID 54588640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).