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

C15H24N2O3 — CID 61156232

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-(2-methylpropyl)propanamide
SMILESCCN(CC(C)C)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C15H24N2O3/c1-4-17(9-10(2)3)15(20)12(16)7-11-5-6-13(18)14(19)8-11/h5-6,8,10,12,18-19H,4,7,9,16H2,1-3H3/t12-/m0/s1
InChIKeyNNELNEXEKLTOOO-LBPRGKRZSA-N
MW280.37 g/mol
LogP1.47
Rot. Bonds6

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

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-(2-methylpropyl)propanamide (PubChem CID 61156232) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-(2-methylpropyl)propanamide
PubChem CID61156232
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-(2-methylpropyl)propanamide
SMILESCCN(CC(C)C)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C15H24N2O3/c1-4-17(9-10(2)3)15(20)12(16)7-11-5-6-13(18)14(19)8-11/h5-6,8,10,12,18-19H,4,7,9,16H2,1-3H3/t12-/m0/s1
InChIKeyNNELNEXEKLTOOO-LBPRGKRZSA-N
XLogP1.47
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide
CID 61154165
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methylpropyl)-N-propan-2-ylpropanamide
CID 61163930
(2S)-2-amino-N-ethyl-N-(2-methylpropyl)-3-phenylpropanamide
CID 55150348
2-amino-N-ethyl-N-(2-methylpropyl)-3-phenylpropanamide
CID 43273815
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide
CID 61154328
(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,N-bis(2-hydroxyethyl)propanamide
CID 61164954
2-amino-N-ethyl-3-(4-hydroxyphenyl)-N-(2-methylbutyl)propanamide
CID 114350573
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide
CID 61154334
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
(2S)-2-amino-N-(2-amino-2-oxoethyl)-3-(4-hydroxyphenyl)-N-(2-methylpropyl)propanamide
CID 61163222
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide
CID 61159100

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-(2-methylpropyl)propanamide (CID 61156232) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-(2-methylpropyl)propanamide is CCN(CC(C)C)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-(2-methylpropyl)propanamide?
The InChIKey is NNELNEXEKLTOOO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-17(9-10(2)3)15(20)12(16)7-11-5-6-13(18)14(19)8-11/h5-6,8,10,12,18-19H,4,7,9,16H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-(2-methylpropyl)propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-(2-methylpropyl)propanamide has a molecular weight of 280.37 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 61156232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).