ethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate

C14H19NO5 — CID 140570565

IUPACethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate
SMILESCCOC(=O)[C@H](CO)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C14H19NO5/c1-2-20-14(19)11(8-16)13(18)12(15)7-9-3-5-10(17)6-4-9/h3-6,11-12,16-17H,2,7-8,15H2,1H3/t11-,12+/m1/s1
InChIKeyCAAYBMZMLRAPCT-NEPJUHHUSA-N
MW281.31 g/mol
LogP0.00
Rot. Bonds7

About ethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate

ethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate (PubChem CID 140570565) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate
PubChem CID140570565
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Nameethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate
SMILESCCOC(=O)[C@H](CO)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C14H19NO5/c1-2-20-14(19)11(8-16)13(18)12(15)7-9-3-5-10(17)6-4-9/h3-6,11-12,16-17H,2,7-8,15H2,1H3/t11-,12+/m1/s1
InChIKeyCAAYBMZMLRAPCT-NEPJUHHUSA-N
XLogP0.00
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate
CID 121013946
(2R)-2-amino-1-(4-hydroxyphenyl)-4-methylpentan-3-one
CID 139478348
ethyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 76905411
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate
CID 175392655
acetyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 22287971
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid
CID 22500201
2-amino-3-(4-hydroxyphenyl)propanoic acid;methoxymethanol
CID 70443356
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate?
The IUPAC name of ethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate (CID 140570565) is ethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate.
What is the SMILES notation for ethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate?
The canonical SMILES for ethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate is CCOC(=O)[C@H](CO)C(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of ethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate?
The InChIKey is CAAYBMZMLRAPCT-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H19NO5/c1-2-20-14(19)11(8-16)13(18)12(15)7-9-3-5-10(17)6-4-9/h3-6,11-12,16-17H,2,7-8,15H2,1H3/t11-,12+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate?
ethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate has a molecular weight of 281.31 g/mol, XLogP of 0.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate is sourced from PubChem (CID 140570565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).