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

C13H20N2O5 — CID 61164954

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)N(CCO)CCO
InChIInChI=1S/C13H20N2O5/c14-10(13(20)15(3-5-16)4-6-17)7-9-1-2-11(18)12(19)8-9/h1-2,8,10,16-19H,3-7,14H2/t10-/m0/s1
InChIKeyFYIGSDMWOBNVFP-JTQLQIEISA-N
MW284.31 g/mol
LogP-1.22
Rot. Bonds7

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

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide (PubChem CID 61164954) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide
PubChem CID61164954
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)N(CCO)CCO
InChIInChI=1S/C13H20N2O5/c14-10(13(20)15(3-5-16)4-6-17)7-9-1-2-11(18)12(19)8-9/h1-2,8,10,16-19H,3-7,14H2/t10-/m0/s1
InChIKeyFYIGSDMWOBNVFP-JTQLQIEISA-N
XLogP-1.22
TPSA127.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-benzyl-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyethyl)propanamide
CID 113226323
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-(2-methylpropyl)propanamide
CID 61156232
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)-N-propylpropanamide
CID 61163358
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide
CID 61154334
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide
CID 61154328
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide
CID 61154165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide (CID 61164954) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide is N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N(CCO)CCO.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide?
The InChIKey is FYIGSDMWOBNVFP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O5/c14-10(13(20)15(3-5-16)4-6-17)7-9-1-2-11(18)12(19)8-9/h1-2,8,10,16-19H,3-7,14H2/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide has a molecular weight of 284.31 g/mol, XLogP of -1.22, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide is sourced from PubChem (CID 61164954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).