5-amino-2-[(4-amino-2-hydroxybenzoyl)amino]-5-sulfanylidenepentanoic acid

C12H15N3O4S — CID 11976846

IUPAC5-amino-2-[(4-amino-2-hydroxybenzoyl)amino]-5-sulfanylidenepentanoic acid
SMILESNC(=S)CCC(NC(=O)c1ccc(N)cc1O)C(=O)O
InChIInChI=1S/C12H15N3O4S/c13-6-1-2-7(9(16)5-6)11(17)15-8(12(18)19)3-4-10(14)20/h1-2,5,8,16H,3-4,13H2,(H2,14,20)(H,15,17)(H,18,19)
InChIKeyGQZZJYOOZJUCRQ-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.22
Rot. Bonds6

About 5-amino-2-[(4-amino-2-hydroxybenzoyl)amino]-5-sulfanylidenepentanoic acid

5-amino-2-[(4-amino-2-hydroxybenzoyl)amino]-5-sulfanylidenepentanoic acid (PubChem CID 11976846) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 5-amino-2-[(4-amino-2-hydroxybenzoyl)amino]-5-sulfanylidenepentanoic acid.

Molecular Properties

Compound Name5-amino-2-[(4-amino-2-hydroxybenzoyl)amino]-5-sulfanylidenepentanoic acid
PubChem CID11976846
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name5-amino-2-[(4-amino-2-hydroxybenzoyl)amino]-5-sulfanylidenepentanoic acid
SMILESNC(=S)CCC(NC(=O)c1ccc(N)cc1O)C(=O)O
InChIInChI=1S/C12H15N3O4S/c13-6-1-2-7(9(16)5-6)11(17)15-8(12(18)19)3-4-10(14)20/h1-2,5,8,16H,3-4,13H2,(H2,14,20)(H,15,17)(H,18,19)
InChIKeyGQZZJYOOZJUCRQ-UHFFFAOYSA-N
XLogP0.22
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(4-amino-2-hydroxybenzoyl)amino]-5-sulfanylidenepentanoic acid?
The IUPAC name of 5-amino-2-[(4-amino-2-hydroxybenzoyl)amino]-5-sulfanylidenepentanoic acid (CID 11976846) is 5-amino-2-[(4-amino-2-hydroxybenzoyl)amino]-5-sulfanylidenepentanoic acid.
What is the SMILES notation for 5-amino-2-[(4-amino-2-hydroxybenzoyl)amino]-5-sulfanylidenepentanoic acid?
The canonical SMILES for 5-amino-2-[(4-amino-2-hydroxybenzoyl)amino]-5-sulfanylidenepentanoic acid is NC(=S)CCC(NC(=O)c1ccc(N)cc1O)C(=O)O.
What is the InChIKey of 5-amino-2-[(4-amino-2-hydroxybenzoyl)amino]-5-sulfanylidenepentanoic acid?
The InChIKey is GQZZJYOOZJUCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c13-6-1-2-7(9(16)5-6)11(17)15-8(12(18)19)3-4-10(14)20/h1-2,5,8,16H,3-4,13H2,(H2,14,20)(H,15,17)(H,18,19).
What are the key properties of 5-amino-2-[(4-amino-2-hydroxybenzoyl)amino]-5-sulfanylidenepentanoic acid?
5-amino-2-[(4-amino-2-hydroxybenzoyl)amino]-5-sulfanylidenepentanoic acid has a molecular weight of 297.34 g/mol, XLogP of 0.22, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(4-amino-2-hydroxybenzoyl)amino]-5-sulfanylidenepentanoic acid is sourced from PubChem (CID 11976846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).