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

C11H14N2O7S — CID 56967897

IUPAC2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid
SMILESNC(CCC(=O)Nc1cc(S(=O)(=O)O)ccc1O)C(=O)O
InChIInChI=1S/C11H14N2O7S/c12-7(11(16)17)2-4-10(15)13-8-5-6(21(18,19)20)1-3-9(8)14/h1,3,5,7,14H,2,4,12H2,(H,13,15)(H,16,17)(H,18,19,20)
InChIKeyNIKABIZJSCBJBJ-UHFFFAOYSA-N
MW318.31 g/mol
LogP-0.23
Rot. Bonds6

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

2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid (PubChem CID 56967897) has the molecular formula C11H14N2O7S and a molecular weight of 318.31 g/mol. Its IUPAC name is 2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid
PubChem CID56967897
Molecular FormulaC11H14N2O7S
Molecular Weight318.31 g/mol
Exact Mass318.05
IUPAC Name2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid
SMILESNC(CCC(=O)Nc1cc(S(=O)(=O)O)ccc1O)C(=O)O
InChIInChI=1S/C11H14N2O7S/c12-7(11(16)17)2-4-10(15)13-8-5-6(21(18,19)20)1-3-9(8)14/h1,3,5,7,14H,2,4,12H2,(H,13,15)(H,16,17)(H,18,19,20)
InChIKeyNIKABIZJSCBJBJ-UHFFFAOYSA-N
XLogP-0.23
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-0.23
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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Related Compounds

(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
CID 123936352
(2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid
CID 45275790
5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid
CID 12873554
4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid
CID 81423030
(2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid
CID 131873945
4-amino-N-(2-hydroxy-5-methylsulfonylphenyl)butanamide
CID 81433885
4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid
CID 88634549
N-(2-hydroxy-5-methylsulfonylphenyl)-4-(propan-2-ylamino)butanamide
CID 81422923
3-amino-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide;hydrochloride
CID 120872676
(2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid
CID 139477651
3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid
CID 107265243
2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid
CID 54587968

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid (CID 56967897) is 2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid is NC(CCC(=O)Nc1cc(S(=O)(=O)O)ccc1O)C(=O)O.
What is the InChIKey of 2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid?
The InChIKey is NIKABIZJSCBJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O7S/c12-7(11(16)17)2-4-10(15)13-8-5-6(21(18,19)20)1-3-9(8)14/h1,3,5,7,14H,2,4,12H2,(H,13,15)(H,16,17)(H,18,19,20).
What are the key properties of 2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid?
2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid has a molecular weight of 318.31 g/mol, XLogP of -0.23, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid is sourced from PubChem (CID 56967897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).