2-amino-N-[2-(4-amino-3,5-dihydroxyphenyl)ethyl]-3-hydroxypropanamide

C11H17N3O4 — CID 166986751

IUPAC2-amino-N-[2-(4-amino-3,5-dihydroxyphenyl)ethyl]-3-hydroxypropanamide
SMILESNc1c(O)cc(CCNC(=O)C(N)CO)cc1O
InChIInChI=1S/C11H17N3O4/c12-7(5-15)11(18)14-2-1-6-3-8(16)10(13)9(17)4-6/h3-4,7,15-17H,1-2,5,12-13H2,(H,14,18)
InChIKeyXWOYCYDYKIFOQT-UHFFFAOYSA-N
MW255.27 g/mol
LogP-1.34
Rot. Bonds5

About 2-amino-N-[2-(4-amino-3,5-dihydroxyphenyl)ethyl]-3-hydroxypropanamide

2-amino-N-[2-(4-amino-3,5-dihydroxyphenyl)ethyl]-3-hydroxypropanamide (PubChem CID 166986751) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-amino-N-[2-(4-amino-3,5-dihydroxyphenyl)ethyl]-3-hydroxypropanamide.

Molecular Properties

Compound Name2-amino-N-[2-(4-amino-3,5-dihydroxyphenyl)ethyl]-3-hydroxypropanamide
PubChem CID166986751
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2-amino-N-[2-(4-amino-3,5-dihydroxyphenyl)ethyl]-3-hydroxypropanamide
SMILESNc1c(O)cc(CCNC(=O)C(N)CO)cc1O
InChIInChI=1S/C11H17N3O4/c12-7(5-15)11(18)14-2-1-6-3-8(16)10(13)9(17)4-6/h3-4,7,15-17H,1-2,5,12-13H2,(H,14,18)
InChIKeyXWOYCYDYKIFOQT-UHFFFAOYSA-N
XLogP-1.34
TPSA141.83 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.27
LogP ≤ 5-1.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(3,5-dihydroxy-4-methoxyphenyl)ethyl]-3-hydroxypropanamide
CID 166986947
2-amino-3-hydroxy-N-[2-(4-methylphenyl)ethyl]propanamide
CID 115180033
2-amino-3-hydroxy-N-[2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]propanamide
CID 115180068
2-amino-3-hydroxy-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
CID 115180083
(2R)-2-amino-N-[2-(3,5-difluorophenyl)ethyl]-4-methylpentanamide
CID 104903415
2-amino-N-[2-(3,5-difluorophenyl)ethyl]butanediamide
CID 55093625
2-amino-3-hydroxy-N-(2-naphthalen-1-ylethyl)propanamide
CID 115180118
2-amino-N-(2-chloroethyl)-3-hydroxypropanamide
CID 55301711
2-amino-3-hydroxy-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propanamide
CID 115180111
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxypropanamide
CID 115180056
(2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide
CID 79022783

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(4-amino-3,5-dihydroxyphenyl)ethyl]-3-hydroxypropanamide?
The IUPAC name of 2-amino-N-[2-(4-amino-3,5-dihydroxyphenyl)ethyl]-3-hydroxypropanamide (CID 166986751) is 2-amino-N-[2-(4-amino-3,5-dihydroxyphenyl)ethyl]-3-hydroxypropanamide.
What is the SMILES notation for 2-amino-N-[2-(4-amino-3,5-dihydroxyphenyl)ethyl]-3-hydroxypropanamide?
The canonical SMILES for 2-amino-N-[2-(4-amino-3,5-dihydroxyphenyl)ethyl]-3-hydroxypropanamide is Nc1c(O)cc(CCNC(=O)C(N)CO)cc1O.
What is the InChIKey of 2-amino-N-[2-(4-amino-3,5-dihydroxyphenyl)ethyl]-3-hydroxypropanamide?
The InChIKey is XWOYCYDYKIFOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c12-7(5-15)11(18)14-2-1-6-3-8(16)10(13)9(17)4-6/h3-4,7,15-17H,1-2,5,12-13H2,(H,14,18).
What are the key properties of 2-amino-N-[2-(4-amino-3,5-dihydroxyphenyl)ethyl]-3-hydroxypropanamide?
2-amino-N-[2-(4-amino-3,5-dihydroxyphenyl)ethyl]-3-hydroxypropanamide has a molecular weight of 255.27 g/mol, XLogP of -1.34, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(4-amino-3,5-dihydroxyphenyl)ethyl]-3-hydroxypropanamide is sourced from PubChem (CID 166986751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).