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

C15H21NO6 — CID 25055337

IUPAC[(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCC(=O)OC(C)[C@@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C15H21NO6/c1-8(21-10(3)17)9(2)22-15(20)12(16)6-11-4-5-13(18)14(19)7-11/h4-5,7-9,12,18-19H,6,16H2,1-3H3/t8?,9-,12+/m1/s1
InChIKeyDZYDVXTZXNXSJS-IBMSWFNTSA-N
MW311.33 g/mol
LogP0.85
Rot. Bonds6

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

[(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 25055337) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is [(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Name[(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID25055337
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name[(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCC(=O)OC(C)[C@@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C15H21NO6/c1-8(21-10(3)17)9(2)22-15(20)12(16)6-11-4-5-13(18)14(19)7-11/h4-5,7-9,12,18-19H,6,16H2,1-3H3/t8?,9-,12+/m1/s1
InChIKeyDZYDVXTZXNXSJS-IBMSWFNTSA-N
XLogP0.85
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 90715413
[(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25057965
[(3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] cyclopropanecarboxylate
CID 25057699
[(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91193365
[(2S,3R)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3,3-dimethylbutanoate
CID 90891448
[(2S,3R)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 4-methylpentanoate
CID 90904585
[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91043357
[(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] cyclopentanecarboxylate
CID 91208937
[(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25054341
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of [(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate (CID 25055337) is [(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for [(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for [(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is CC(=O)OC(C)[C@@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of [(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is DZYDVXTZXNXSJS-IBMSWFNTSA-N. The full InChI is InChI=1S/C15H21NO6/c1-8(21-10(3)17)9(2)22-15(20)12(16)6-11-4-5-13(18)14(19)7-11/h4-5,7-9,12,18-19H,6,16H2,1-3H3/t8?,9-,12+/m1/s1.
What are the key properties of [(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate?
[(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 311.33 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 25055337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).