(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)propanamide

C15H22N2O4 — CID 61435851

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCN(CC1CCCO1)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C15H22N2O4/c1-17(9-11-3-2-6-21-11)15(20)12(16)7-10-4-5-13(18)14(19)8-10/h4-5,8,11-12,18-19H,2-3,6-7,9,16H2,1H3/t11?,12-/m0/s1
InChIKeyHTBFLOLWFJPFHI-KIYNQFGBSA-N
MW294.35 g/mol
LogP0.61
Rot. Bonds5

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)propanamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 61435851) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)propanamide
PubChem CID61435851
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCN(CC1CCCO1)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C15H22N2O4/c1-17(9-11-3-2-6-21-11)15(20)12(16)7-10-4-5-13(18)14(19)8-10/h4-5,8,11-12,18-19H,2-3,6-7,9,16H2,1H3/t11?,12-/m0/s1
InChIKeyHTBFLOLWFJPFHI-KIYNQFGBSA-N
XLogP0.61
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.61
H-Bond Donors ≤ 53
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

oxan-2-ylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61277625
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide
CID 61154334
(2S)-2-amino-N-methyl-N-(oxolan-2-ylmethyl)pentanamide
CID 107569428
2-amino-N-methyl-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 61436409
2-amino-3-(4-hydroxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)propanamide
CID 76951643
N,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide
CID 61243218
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methoxypropyl)-N-methylpropanamide
CID 63009303
(2S)-2-amino-N,3,3-trimethyl-N-(oxolan-2-ylmethyl)butanamide;hydrochloride
CID 119708785
3-hydroxy-N,4-dimethyl-N-(oxolan-2-ylmethyl)benzamide
CID 61436266
2-(4-aminophenyl)-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 61430867
4-hydroxy-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 61436471
cyclohexylmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 62384000

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)propanamide (CID 61435851) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)propanamide is CN(CC1CCCO1)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-(oxolan-2-ylmethyl)propanamide?
The InChIKey is HTBFLOLWFJPFHI-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-17(9-11-3-2-6-21-11)15(20)12(16)7-10-4-5-13(18)14(19)8-10/h4-5,8,11-12,18-19H,2-3,6-7,9,16H2,1H3/t11?,12-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 294.35 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 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-methyl-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 61435851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).