(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide

C12H18N2O3 — CID 61154328

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H18N2O3/c1-3-14(2)12(17)9(13)6-8-4-5-10(15)11(16)7-8/h4-5,7,9,15-16H,3,6,13H2,1-2H3/t9-/m0/s1
InChIKeyUEOFGVBYRQWRCK-VIFPVBQESA-N
MW238.29 g/mol
LogP0.45
Rot. Bonds4

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide (PubChem CID 61154328) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide
PubChem CID61154328
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H18N2O3/c1-3-14(2)12(17)9(13)6-8-4-5-10(15)11(16)7-8/h4-5,7,9,15-16H,3,6,13H2,1-2H3/t9-/m0/s1
InChIKeyUEOFGVBYRQWRCK-VIFPVBQESA-N
XLogP0.45
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.45
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-methyl-N-propylpropanamide
CID 61154334
(2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide
CID 61154165
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-methylpentan-2-yl)propanamide
CID 61165243
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-(2-methylpropyl)propanamide
CID 61156232
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methoxypropyl)-N-methylpropanamide
CID 63009303
(2S)-2-amino-N-ethyl-N-methyl-3-phenylpropanamide;hydrochloride
CID 119314932
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide
CID 61164954
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methylpropyl)-N-propan-2-ylpropanamide
CID 61163930
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)propanamide
CID 61435851
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide
CID 61159100
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide (CID 61154328) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide is CCN(C)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide?
The InChIKey is UEOFGVBYRQWRCK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-14(2)12(17)9(13)6-8-4-5-10(15)11(16)7-8/h4-5,7,9,15-16H,3,6,13H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide has a molecular weight of 238.29 g/mol, XLogP of 0.45, 4 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-ethyl-N-methylpropanamide is sourced from PubChem (CID 61154328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).