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

C12H18N2O5 — CID 166986947

IUPAC2-amino-N-[2-(3,5-dihydroxy-4-methoxyphenyl)ethyl]-3-hydroxypropanamide
SMILESCOc1c(O)cc(CCNC(=O)C(N)CO)cc1O
InChIInChI=1S/C12H18N2O5/c1-19-11-9(16)4-7(5-10(11)17)2-3-14-12(18)8(13)6-15/h4-5,8,15-17H,2-3,6,13H2,1H3,(H,14,18)
InChIKeyVQDVRRHFKRMVEV-UHFFFAOYSA-N
MW270.28 g/mol
LogP-0.92
Rot. Bonds6

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

2-amino-N-[2-(3,5-dihydroxy-4-methoxyphenyl)ethyl]-3-hydroxypropanamide (PubChem CID 166986947) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-amino-N-[2-(3,5-dihydroxy-4-methoxyphenyl)ethyl]-3-hydroxypropanamide.

Molecular Properties

Compound Name2-amino-N-[2-(3,5-dihydroxy-4-methoxyphenyl)ethyl]-3-hydroxypropanamide
PubChem CID166986947
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name2-amino-N-[2-(3,5-dihydroxy-4-methoxyphenyl)ethyl]-3-hydroxypropanamide
SMILESCOc1c(O)cc(CCNC(=O)C(N)CO)cc1O
InChIInChI=1S/C12H18N2O5/c1-19-11-9(16)4-7(5-10(11)17)2-3-14-12(18)8(13)6-15/h4-5,8,15-17H,2-3,6,13H2,1H3,(H,14,18)
InChIKeyVQDVRRHFKRMVEV-UHFFFAOYSA-N
XLogP-0.92
TPSA125.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(3,5-dihydroxy-4-methoxyphenyl)ethyl]-3-hydroxypropanamide?
The IUPAC name of 2-amino-N-[2-(3,5-dihydroxy-4-methoxyphenyl)ethyl]-3-hydroxypropanamide (CID 166986947) is 2-amino-N-[2-(3,5-dihydroxy-4-methoxyphenyl)ethyl]-3-hydroxypropanamide.
What is the SMILES notation for 2-amino-N-[2-(3,5-dihydroxy-4-methoxyphenyl)ethyl]-3-hydroxypropanamide?
The canonical SMILES for 2-amino-N-[2-(3,5-dihydroxy-4-methoxyphenyl)ethyl]-3-hydroxypropanamide is COc1c(O)cc(CCNC(=O)C(N)CO)cc1O.
What is the InChIKey of 2-amino-N-[2-(3,5-dihydroxy-4-methoxyphenyl)ethyl]-3-hydroxypropanamide?
The InChIKey is VQDVRRHFKRMVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-19-11-9(16)4-7(5-10(11)17)2-3-14-12(18)8(13)6-15/h4-5,8,15-17H,2-3,6,13H2,1H3,(H,14,18).
What are the key properties of 2-amino-N-[2-(3,5-dihydroxy-4-methoxyphenyl)ethyl]-3-hydroxypropanamide?
2-amino-N-[2-(3,5-dihydroxy-4-methoxyphenyl)ethyl]-3-hydroxypropanamide has a molecular weight of 270.28 g/mol, XLogP of -0.92, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(3,5-dihydroxy-4-methoxyphenyl)ethyl]-3-hydroxypropanamide is sourced from PubChem (CID 166986947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).