(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide

C13H20N2O3 — CID 61154334

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide
SMILESCCCN(C)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H20N2O3/c1-3-6-15(2)13(18)10(14)7-9-4-5-11(16)12(17)8-9/h4-5,8,10,16-17H,3,6-7,14H2,1-2H3/t10-/m0/s1
InChIKeyAZBASDDVSUYGCA-JTQLQIEISA-N
MW252.31 g/mol
LogP0.84
Rot. Bonds5

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide (PubChem CID 61154334) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide
PubChem CID61154334
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide
SMILESCCCN(C)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H20N2O3/c1-3-6-15(2)13(18)10(14)7-9-4-5-11(16)12(17)8-9/h4-5,8,10,16-17H,3,6-7,14H2,1-2H3/t10-/m0/s1
InChIKeyAZBASDDVSUYGCA-JTQLQIEISA-N
XLogP0.84
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide
CID 61154328
(2S)-2-amino-3-(4-hydroxyphenyl)-N-methyl-N-propylpropanamide
CID 61154503
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methoxypropyl)-N-methylpropanamide
CID 63009303
2-amino-N-methyl-3-phenyl-N-propylpropanamide
CID 43271352
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-methylpentan-2-yl)propanamide
CID 61165243
(2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide
CID 61154165
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide
CID 61164954
(2R)-2-amino-N-butyl-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 104904581
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-(2-methylpropyl)propanamide
CID 61156232
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methylpropyl)-N-propan-2-ylpropanamide
CID 61163930

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide (CID 61154334) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide is CCCN(C)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide?
The InChIKey is AZBASDDVSUYGCA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-6-15(2)13(18)10(14)7-9-4-5-11(16)12(17)8-9/h4-5,8,10,16-17H,3,6-7,14H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide has a molecular weight of 252.31 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide is sourced from PubChem (CID 61154334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).