2-amino-5-(5-chloro-2-hydroxy-3-sulfoanilino)-5-oxopentanoic acid

C11H13ClN2O7S — CID 54588705

IUPAC2-amino-5-(5-chloro-2-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
SMILESNC(CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)O
InChIInChI=1S/C11H13ClN2O7S/c12-5-3-7(10(16)8(4-5)22(19,20)21)14-9(15)2-1-6(13)11(17)18/h3-4,6,16H,1-2,13H2,(H,14,15)(H,17,18)(H,19,20,21)
InChIKeyPZHPNGVLUBYBKM-UHFFFAOYSA-N
MW352.75 g/mol
LogP0.42
Rot. Bonds6

About 2-amino-5-(5-chloro-2-hydroxy-3-sulfoanilino)-5-oxopentanoic acid

2-amino-5-(5-chloro-2-hydroxy-3-sulfoanilino)-5-oxopentanoic acid (PubChem CID 54588705) has the molecular formula C11H13ClN2O7S and a molecular weight of 352.75 g/mol. Its IUPAC name is 2-amino-5-(5-chloro-2-hydroxy-3-sulfoanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-(5-chloro-2-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
PubChem CID54588705
Molecular FormulaC11H13ClN2O7S
Molecular Weight352.75 g/mol
Exact Mass352.01
IUPAC Name2-amino-5-(5-chloro-2-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
SMILESNC(CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)O
InChIInChI=1S/C11H13ClN2O7S/c12-5-3-7(10(16)8(4-5)22(19,20)21)14-9(15)2-1-6(13)11(17)18/h3-4,6,16H,1-2,13H2,(H,14,15)(H,17,18)(H,19,20,21)
InChIKeyPZHPNGVLUBYBKM-UHFFFAOYSA-N
XLogP0.42
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-5-(5-chloro-2-hydroxy-3-sulfoanilino)-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-(5-chloro-2-hydroxy-3-sulfoanilino)-5-oxopentanoic acid (CID 54588705) is 2-amino-5-(5-chloro-2-hydroxy-3-sulfoanilino)-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-(5-chloro-2-hydroxy-3-sulfoanilino)-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-(5-chloro-2-hydroxy-3-sulfoanilino)-5-oxopentanoic acid is NC(CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)O.
What is the InChIKey of 2-amino-5-(5-chloro-2-hydroxy-3-sulfoanilino)-5-oxopentanoic acid?
The InChIKey is PZHPNGVLUBYBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O7S/c12-5-3-7(10(16)8(4-5)22(19,20)21)14-9(15)2-1-6(13)11(17)18/h3-4,6,16H,1-2,13H2,(H,14,15)(H,17,18)(H,19,20,21).
What are the key properties of 2-amino-5-(5-chloro-2-hydroxy-3-sulfoanilino)-5-oxopentanoic acid?
2-amino-5-(5-chloro-2-hydroxy-3-sulfoanilino)-5-oxopentanoic acid has a molecular weight of 352.75 g/mol, XLogP of 0.42, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(5-chloro-2-hydroxy-3-sulfoanilino)-5-oxopentanoic acid is sourced from PubChem (CID 54588705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).