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

C16H23NO7 — CID 25057965

IUPAC[(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCCOC(=O)OC(C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C16H23NO7/c1-4-22-16(21)24-10(3)9(2)23-15(20)12(17)7-11-5-6-13(18)14(19)8-11/h5-6,8-10,12,18-19H,4,7,17H2,1-3H3/t9-,10?,12-/m0/s1
InChIKeyYUIOAGPLYKWXIY-VULFSTHESA-N
MW341.36 g/mol
LogP1.46
Rot. Bonds7

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

[(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 25057965) has the molecular formula C16H23NO7 and a molecular weight of 341.36 g/mol. Its IUPAC name is [(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Name[(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID25057965
Molecular FormulaC16H23NO7
Molecular Weight341.36 g/mol
Exact Mass341.15
IUPAC Name[(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCCOC(=O)OC(C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C16H23NO7/c1-4-22-16(21)24-10(3)9(2)23-15(20)12(17)7-11-5-6-13(18)14(19)8-11/h5-6,8-10,12,18-19H,4,7,17H2,1-3H3/t9-,10?,12-/m0/s1
InChIKeyYUIOAGPLYKWXIY-VULFSTHESA-N
XLogP1.46
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.46
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'}

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Related Compounds

[(2S,3R)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91466006
[(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
[(2R,3S)-3-butoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91457081
[(2R)-3-pentoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25056137
[(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25055337
[(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
[(2S,3R)-3-pentan-2-yloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 90800693
[(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25054341
[(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 90715413
[(3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] cyclopropanecarboxylate
CID 25057699

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of [(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (CID 25057965) is [(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for [(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for [(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is CCOC(=O)OC(C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of [(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is YUIOAGPLYKWXIY-VULFSTHESA-N. The full InChI is InChI=1S/C16H23NO7/c1-4-22-16(21)24-10(3)9(2)23-15(20)12(17)7-11-5-6-13(18)14(19)8-11/h5-6,8-10,12,18-19H,4,7,17H2,1-3H3/t9-,10?,12-/m0/s1.
What are the key properties of [(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
[(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 341.36 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 25057965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).