(2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C24H29NO8 — CID 66931178

IUPAC(2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(CC(c1ccc(O)c(O)c1)[C@@H](NC(=O)OC(C)(C)C)C(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C24H29NO8/c1-14(32-22(30)15-8-6-5-7-9-15)12-17(16-10-11-18(26)19(27)13-16)20(21(28)29)25-23(31)33-24(2,3)4/h5-11,13-14,17,20,26-27H,12H2,1-4H3,(H,25,31)(H,28,29)/t14?,17?,20-/m1/s1
InChIKeyDOOKONGYPRUHPI-CODVMQSSSA-N
MW459.50 g/mol
LogP3.79
Rot. Bonds8

About (2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 66931178) has the molecular formula C24H29NO8 and a molecular weight of 459.50 g/mol. Its IUPAC name is (2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID66931178
Molecular FormulaC24H29NO8
Molecular Weight459.50 g/mol
Exact Mass459.19
IUPAC Name(2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(CC(c1ccc(O)c(O)c1)[C@@H](NC(=O)OC(C)(C)C)C(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C24H29NO8/c1-14(32-22(30)15-8-6-5-7-9-15)12-17(16-10-11-18(26)19(27)13-16)20(21(28)29)25-23(31)33-24(2,3)4/h5-11,13-14,17,20,26-27H,12H2,1-4H3,(H,25,31)(H,28,29)/t14?,17?,20-/m1/s1
InChIKeyDOOKONGYPRUHPI-CODVMQSSSA-N
XLogP3.79
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid 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

(2R)-5-acetyloxy-3-(3,4-dihydroxyphenyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 66946781
ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146286748
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
[(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate
CID 118679058
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]hexanoic acid
CID 66944031
(2S)-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 66950494
(2S)-2-[2-benzoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 66931180
tert-butyl N-(1-benzamidopropan-2-yl)carbamate
CID 177434930
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid
CID 66944030
[2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3,4,5-trihydroxybenzoate
CID 59350295
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate
CID 177457651

Frequently Asked Questions

What is the IUPAC name of (2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 66931178) is (2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(CC(c1ccc(O)c(O)c1)[C@@H](NC(=O)OC(C)(C)C)C(=O)O)OC(=O)c1ccccc1.
What is the InChIKey of (2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is DOOKONGYPRUHPI-CODVMQSSSA-N. The full InChI is InChI=1S/C24H29NO8/c1-14(32-22(30)15-8-6-5-7-9-15)12-17(16-10-11-18(26)19(27)13-16)20(21(28)29)25-23(31)33-24(2,3)4/h5-11,13-14,17,20,26-27H,12H2,1-4H3,(H,25,31)(H,28,29)/t14?,17?,20-/m1/s1.
What are the key properties of (2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 459.50 g/mol, XLogP of 3.79, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 66931178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).