4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid

C12H16N2O5 — CID 174874928

IUPAC4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NCCc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C12H16N2O5/c13-11(17)6-8(12(18)19)14-4-3-7-1-2-9(15)10(16)5-7/h1-2,5,8,14-16H,3-4,6H2,(H2,13,17)(H,18,19)
InChIKeyZTUXIWMFHKLXDX-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.44
Rot. Bonds7

About 4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid

4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 174874928) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid
PubChem CID174874928
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NCCc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C12H16N2O5/c13-11(17)6-8(12(18)19)14-4-3-7-1-2-9(15)10(16)5-7/h1-2,5,8,14-16H,3-4,6H2,(H2,13,17)(H,18,19)
InChIKeyZTUXIWMFHKLXDX-UHFFFAOYSA-N
XLogP-0.44
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.44
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

(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid
CID 78061847
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 24738911
(3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54470992
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862
2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 61403134
2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid
CID 157283919
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid (CID 174874928) is 4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid is NC(=O)CC(NCCc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is ZTUXIWMFHKLXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c13-11(17)6-8(12(18)19)14-4-3-7-1-2-9(15)10(16)5-7/h1-2,5,8,14-16H,3-4,6H2,(H2,13,17)(H,18,19).
What are the key properties of 4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid?
4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 268.27 g/mol, XLogP of -0.44, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 174874928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).