2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

C14H21NO5 — CID 63684327

IUPAC2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCCCOCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C14H21NO5/c1-2-5-19-6-7-20-14(18)11(15)8-10-3-4-12(16)13(17)9-10/h3-4,9,11,16-17H,2,5-8,15H2,1H3/t11-/m0/s1
InChIKeyJCKSUWRCKBBARV-NSHDSACASA-N
MW283.32 g/mol
LogP0.94
Rot. Bonds8

About 2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 63684327) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Name2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID63684327
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCCCOCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C14H21NO5/c1-2-5-19-6-7-20-14(18)11(15)8-10-3-4-12(16)13(17)9-10/h3-4,9,11,16-17H,2,5-8,15H2,1H3/t11-/m0/s1
InChIKeyJCKSUWRCKBBARV-NSHDSACASA-N
XLogP0.94
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate 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

propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 44814688
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614
2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 57462281
(3-methoxy-3-methylbutyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 106665955
butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate
CID 166028486
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
CID 61155614
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate
CID 54333119
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
[(2R,3S)-3-butoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91457081

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of 2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (CID 63684327) is 2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for 2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for 2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is CCCOCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of 2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is JCKSUWRCKBBARV-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO5/c1-2-5-19-6-7-20-14(18)11(15)8-10-3-4-12(16)13(17)9-10/h3-4,9,11,16-17H,2,5-8,15H2,1H3/t11-/m0/s1.
What are the key properties of 2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 283.32 g/mol, XLogP of 0.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 63684327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).