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

C18H22N2O4 — CID 113226323

IUPAC(2S)-2-amino-N-benzyl-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyethyl)propanamide
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C18H22N2O4/c19-15(10-14-6-7-16(22)17(23)11-14)18(24)20(8-9-21)12-13-4-2-1-3-5-13/h1-7,11,15,21-23H,8-10,12,19H2/t15-/m0/s1
InChIKeyUAYSPXCSSZUNQQ-HNNXBMFYSA-N
MW330.38 g/mol
LogP0.99
Rot. Bonds7

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

(2S)-2-amino-N-benzyl-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyethyl)propanamide (PubChem CID 113226323) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2S)-2-amino-N-benzyl-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-benzyl-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyethyl)propanamide
PubChem CID113226323
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(2S)-2-amino-N-benzyl-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyethyl)propanamide
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C18H22N2O4/c19-15(10-14-6-7-16(22)17(23)11-14)18(24)20(8-9-21)12-13-4-2-1-3-5-13/h1-7,11,15,21-23H,8-10,12,19H2/t15-/m0/s1
InChIKeyUAYSPXCSSZUNQQ-HNNXBMFYSA-N
XLogP0.99
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.99
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

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide
CID 61164954
N-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide
CID 103955560
N-benzyl-2,2-difluoro-N-(2-hydroxyethyl)acetamide
CID 103513904
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-(2-methylpropyl)propanamide
CID 61156232
(2S)-2-amino-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-phenylpropanamide
CID 104861606
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
(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
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-benzyl-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyethyl)propanamide?
The IUPAC name of (2S)-2-amino-N-benzyl-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyethyl)propanamide (CID 113226323) is (2S)-2-amino-N-benzyl-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyethyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-benzyl-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyethyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-benzyl-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyethyl)propanamide is N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N(CCO)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-benzyl-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyethyl)propanamide?
The InChIKey is UAYSPXCSSZUNQQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2O4/c19-15(10-14-6-7-16(22)17(23)11-14)18(24)20(8-9-21)12-13-4-2-1-3-5-13/h1-7,11,15,21-23H,8-10,12,19H2/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-benzyl-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyethyl)propanamide?
(2S)-2-amino-N-benzyl-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyethyl)propanamide has a molecular weight of 330.38 g/mol, XLogP of 0.99, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-benzyl-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyethyl)propanamide is sourced from PubChem (CID 113226323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).