5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid

C12H14N2O6 — CID 107721564

IUPAC5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)c1cc(O)ccc1O)C(=O)O
InChIInChI=1S/C12H14N2O6/c13-10(17)4-2-8(12(19)20)14-11(18)7-5-6(15)1-3-9(7)16/h1,3,5,8,15-16H,2,4H2,(H2,13,17)(H,14,18)(H,19,20)
InChIKeyNXANUBCVNBDFBC-UHFFFAOYSA-N
MW282.25 g/mol
LogP-0.45
Rot. Bonds6

About 5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid

5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid (PubChem CID 107721564) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid
PubChem CID107721564
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)c1cc(O)ccc1O)C(=O)O
InChIInChI=1S/C12H14N2O6/c13-10(17)4-2-8(12(19)20)14-11(18)7-5-6(15)1-3-9(7)16/h1,3,5,8,15-16H,2,4H2,(H2,13,17)(H,14,18)(H,19,20)
InChIKeyNXANUBCVNBDFBC-UHFFFAOYSA-N
XLogP-0.45
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid
CID 106500238
(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107728042
(2R)-5-amino-2-[(2,3-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107829776
2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid
CID 23191955
(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]butanoic acid
CID 73348716
2-[(5-chloro-2-hydroxybenzoyl)amino]pentanedioic acid
CID 60832659
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820519
5-amino-2-[(4-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 3735034
N-(4-amino-4-oxobutan-2-yl)-2,5-dihydroxybenzamide
CID 107723793
(2R)-2-[(5-bromo-2-hydroxybenzoyl)amino]pentanoic acid
CID 107729511
(2R)-5-amino-2-[(2-fluoro-5-methylbenzoyl)amino]-5-oxopentanoic acid
CID 107830031
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 106500403

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid (CID 107721564) is 5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)c1cc(O)ccc1O)C(=O)O.
What is the InChIKey of 5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid?
The InChIKey is NXANUBCVNBDFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c13-10(17)4-2-8(12(19)20)14-11(18)7-5-6(15)1-3-9(7)16/h1,3,5,8,15-16H,2,4H2,(H2,13,17)(H,14,18)(H,19,20).
What are the key properties of 5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid?
5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid has a molecular weight of 282.25 g/mol, XLogP of -0.45, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 107721564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).