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

C14H22N2O4 — CID 63009303

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methoxypropyl)-N-methylpropanamide
SMILESCOCCCN(C)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C14H22N2O4/c1-16(6-3-7-20-2)14(19)11(15)8-10-4-5-12(17)13(18)9-10/h4-5,9,11,17-18H,3,6-8,15H2,1-2H3/t11-/m0/s1
InChIKeyOONJLQQEMNLMHY-NSHDSACASA-N
MW282.34 g/mol
LogP0.46
Rot. Bonds7

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

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methoxypropyl)-N-methylpropanamide (PubChem CID 63009303) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methoxypropyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methoxypropyl)-N-methylpropanamide
PubChem CID63009303
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methoxypropyl)-N-methylpropanamide
SMILESCOCCCN(C)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C14H22N2O4/c1-16(6-3-7-20-2)14(19)11(15)8-10-4-5-12(17)13(18)9-10/h4-5,9,11,17-18H,3,6-8,15H2,1-2H3/t11-/m0/s1
InChIKeyOONJLQQEMNLMHY-NSHDSACASA-N
XLogP0.46
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.46
H-Bond Donors ≤ 53
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-methyl-N-propylpropanamide
CID 61154334
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide
CID 61154328
2-amino-5-methoxy-N-(3-methoxypropyl)-N-methylpentanamide
CID 81088448
2-amino-N-(3-methoxypropyl)-N-methylbutanamide
CID 63010217
(2S)-2-amino-N-(3-methoxypropyl)-N-methylbutanamide
CID 79023136
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide
CID 61164954
(2R)-2-amino-N-butyl-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 104904581
(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-[2-[methyl(propan-2-yl)amino]ethyl]propanamide
CID 62640243
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
(2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide
CID 61154165
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methoxypropyl)-N-methylpropanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methoxypropyl)-N-methylpropanamide (CID 63009303) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methoxypropyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methoxypropyl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methoxypropyl)-N-methylpropanamide is COCCCN(C)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methoxypropyl)-N-methylpropanamide?
The InChIKey is OONJLQQEMNLMHY-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N2O4/c1-16(6-3-7-20-2)14(19)11(15)8-10-4-5-12(17)13(18)9-10/h4-5,9,11,17-18H,3,6-8,15H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methoxypropyl)-N-methylpropanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methoxypropyl)-N-methylpropanamide has a molecular weight of 282.34 g/mol, XLogP of 0.46, 7 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-(3-methoxypropyl)-N-methylpropanamide is sourced from PubChem (CID 63009303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).