(2S)-2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid

C11H14N2O5 — CID 15382847

IUPAC(2S)-2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C11H14N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7,14-15H,2,4,12H2,(H,13,16)(H,17,18)/t7-/m0/s1
InChIKeyHJLNKWYSKFDHDG-ZETCQYMHSA-N
MW254.24 g/mol
LogP0.23
Rot. Bonds5

About (2S)-2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid

(2S)-2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid (PubChem CID 15382847) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is (2S)-2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid
PubChem CID15382847
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name(2S)-2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C11H14N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7,14-15H,2,4,12H2,(H,13,16)(H,17,18)/t7-/m0/s1
InChIKeyHJLNKWYSKFDHDG-ZETCQYMHSA-N
XLogP0.23
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.23
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxyacetaminophen
CID 161950
N-(p-Hydroxyphenyl)-L-glutamine
CID 100138
(2S)-5-amino-2-(3,4-dihydroxyanilino)-5-oxopentanoic acid
CID 162851
N-(4-hydroxyphenyl)-L-glutamine
CID 9837614
gamma-Glutaminyl-4-hydroxybenzene
CID 22621428
2-Amino-5-(4-hydroxyanilino)pentanoic acid
CID 433739
2-anilino-N-(3,4-dihydroxyphenyl)acetamide
CID 122189951
5-(4-Hydroxyanilino)-5-oxopentanoic acid
CID 1367961
(2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoic acid
CID 90673330
4-(3-Hydroxyanilino)-4-oxobutanoic acid
CID 948872
L-Agaridoxin
CID 131750870
N~5~-(3-Hydroxyphenyl)ornithine
CID 433740

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid (CID 15382847) is (2S)-2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid is N[C@@H](CCC(=O)Nc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid?
The InChIKey is HJLNKWYSKFDHDG-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7,14-15H,2,4,12H2,(H,13,16)(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid?
(2S)-2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid has a molecular weight of 254.24 g/mol, XLogP of 0.23, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid is sourced from PubChem (CID 15382847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).