(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide

C14H22N2O4 — CID 104761351

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide
SMILESCOC(C)(C)CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C14H22N2O4/c1-14(2,20-3)8-16-13(19)10(15)6-9-4-5-11(17)12(18)7-9/h4-5,7,10,17-18H,6,8,15H2,1-3H3,(H,16,19)/t10-/m0/s1
InChIKeyBGXHWGIXDSFAJA-JTQLQIEISA-N
MW282.34 g/mol
LogP0.51
Rot. Bonds6

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide (PubChem CID 104761351) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide
PubChem CID104761351
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide
SMILESCOC(C)(C)CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C14H22N2O4/c1-14(2,20-3)8-16-13(19)10(15)6-9-4-5-11(17)12(18)7-9/h4-5,7,10,17-18H,6,8,15H2,1-3H3,(H,16,19)/t10-/m0/s1
InChIKeyBGXHWGIXDSFAJA-JTQLQIEISA-N
XLogP0.51
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.51
H-Bond Donors ≤ 54
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

(3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 106665955
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
CID 61155614
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide
CID 61159100
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]propanamide
CID 62640243
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
CID 64912248
methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
CID 61497688
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
(2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61154345
(2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 104876669

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide (CID 104761351) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide is COC(C)(C)CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide?
The InChIKey is BGXHWGIXDSFAJA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2,20-3)8-16-13(19)10(15)6-9-4-5-11(17)12(18)7-9/h4-5,7,10,17-18H,6,8,15H2,1-3H3,(H,16,19)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide has a molecular weight of 282.34 g/mol, XLogP of 0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide is sourced from PubChem (CID 104761351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).