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

C13H20N2O4 — CID 61155614

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
SMILESCCOCCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H20N2O4/c1-2-19-6-5-15-13(18)10(14)7-9-3-4-11(16)12(17)8-9/h3-4,8,10,16-17H,2,5-7,14H2,1H3,(H,15,18)/t10-/m0/s1
InChIKeyDRZXQTDPICCEGG-JTQLQIEISA-N
MW268.31 g/mol
LogP0.12
Rot. Bonds7

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

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide (PubChem CID 61155614) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
PubChem CID61155614
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
SMILESCCOCCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H20N2O4/c1-2-19-6-5-15-13(18)10(14)7-9-3-4-11(16)12(17)8-9/h3-4,8,10,16-17H,2,5-7,14H2,1H3,(H,15,18)/t10-/m0/s1
InChIKeyDRZXQTDPICCEGG-JTQLQIEISA-N
XLogP0.12
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
(2R)-2-amino-N-(3-ethoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904634
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]propanamide
CID 62640243
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
CID 64912248
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(E)-pent-3-enyl]propanamide
CID 104861327
4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid
CID 80537759
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
(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
(2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 113465062
methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
CID 61497688

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide (CID 61155614) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide is CCOCCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide?
The InChIKey is DRZXQTDPICCEGG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O4/c1-2-19-6-5-15-13(18)10(14)7-9-3-4-11(16)12(17)8-9/h3-4,8,10,16-17H,2,5-7,14H2,1H3,(H,15,18)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide has a molecular weight of 268.31 g/mol, XLogP of 0.12, 7 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-ethoxyethyl)propanamide is sourced from PubChem (CID 61155614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).