(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid

C12H14N2O6 — CID 107728042

IUPAC(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)c1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C12H14N2O6/c13-10(17)4-2-7(12(19)20)14-11(18)6-1-3-8(15)9(16)5-6/h1,3,5,7,15-16H,2,4H2,(H2,13,17)(H,14,18)(H,19,20)/t7-/m0/s1
InChIKeyAHXHATWQJGXPLM-ZETCQYMHSA-N
MW282.25 g/mol
LogP-0.45
Rot. Bonds6

About (2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid

(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid (PubChem CID 107728042) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is (2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid
PubChem CID107728042
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)c1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C12H14N2O6/c13-10(17)4-2-7(12(19)20)14-11(18)6-1-3-8(15)9(16)5-6/h1,3,5,7,15-16H,2,4H2,(H2,13,17)(H,14,18)(H,19,20)/t7-/m0/s1
InChIKeyAHXHATWQJGXPLM-ZETCQYMHSA-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107721564
5-amino-2-[(4-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 3735034
5-amino-2-[(4-iodobenzoyl)amino]-5-oxopentanoic acid
CID 43084994
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
CID 107728136
5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid
CID 24693335
5-amino-2-[(3-methylbenzoyl)amino]-5-oxopentanoic acid
CID 43176049
5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid
CID 43175930
5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid
CID 82546355
(2S)-5-amino-2-(1H-indole-5-carbonylamino)-5-oxopentanoic acid
CID 63748597
2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid
CID 60830283
(2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid
CID 107829741
5-amino-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-5-oxopentanoic acid
CID 43358654

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid (CID 107728042) is (2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)c1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid?
The InChIKey is AHXHATWQJGXPLM-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14N2O6/c13-10(17)4-2-7(12(19)20)14-11(18)6-1-3-8(15)9(16)5-6/h1,3,5,7,15-16H,2,4H2,(H2,13,17)(H,14,18)(H,19,20)/t7-/m0/s1.
What are the key properties of (2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[(3,4-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 (2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 107728042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).