[(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

C20H23NO7 — CID 25054341

IUPAC[(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCC(OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)[C@@H](C)OC(=O)Oc1ccccc1
InChIInChI=1S/C20H23NO7/c1-12(13(2)27-20(25)28-15-6-4-3-5-7-15)26-19(24)16(21)10-14-8-9-17(22)18(23)11-14/h3-9,11-13,16,22-23H,10,21H2,1-2H3/t12?,13-,16+/m1/s1
InChIKeyVFTVWGAEOSGUNA-QVNUIZJESA-N
MW389.40 g/mol
LogP2.50
Rot. Bonds7

About [(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

[(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 25054341) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is [(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Name[(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID25054341
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name[(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCC(OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)[C@@H](C)OC(=O)Oc1ccccc1
InChIInChI=1S/C20H23NO7/c1-12(13(2)27-20(25)28-15-6-4-3-5-7-15)26-19(24)16(21)10-14-8-9-17(22)18(23)11-14/h3-9,11-13,16,22-23H,10,21H2,1-2H3/t12?,13-,16+/m1/s1
InChIKeyVFTVWGAEOSGUNA-QVNUIZJESA-N
XLogP2.50
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91466006
[(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25057965
[(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25055337
[(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91193365
[(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91272253
[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91043357
[(2R,3R)-3-cyclopropyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91042847
[(2R,3S)-3-butoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91457081
[(2S,3R)-3-pentan-2-yloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 90800693
[(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90794342
[(2R)-3-pentoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25056137
[(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 90715413

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of [(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (CID 25054341) is [(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for [(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for [(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is CC(OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)[C@@H](C)OC(=O)Oc1ccccc1.
What is the InChIKey of [(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is VFTVWGAEOSGUNA-QVNUIZJESA-N. The full InChI is InChI=1S/C20H23NO7/c1-12(13(2)27-20(25)28-15-6-4-3-5-7-15)26-19(24)16(21)10-14-8-9-17(22)18(23)11-14/h3-9,11-13,16,22-23H,10,21H2,1-2H3/t12?,13-,16+/m1/s1.
What are the key properties of [(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
[(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 389.40 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 25054341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).