(2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid

C21H27NO9 — CID 70466272

IUPAC(2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid
SMILESCCOC(=O)OC(C)OC(=O)O[C@H]1Cc2ccccc2N1C(=O)[C@H](C)C[C@@H](C)C(=O)O
InChIInChI=1S/C21H27NO9/c1-5-28-20(26)29-14(4)30-21(27)31-17-11-15-8-6-7-9-16(15)22(17)18(23)12(2)10-13(3)19(24)25/h6-9,12-14,17H,5,10-11H2,1-4H3,(H,24,25)/t12-,13-,14?,17+/m1/s1
InChIKeyIEEQQBRXJQCDAR-ONPZOWDYSA-N
MW437.45 g/mol
LogP3.32
Rot. Bonds8

About (2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid

(2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid (PubChem CID 70466272) has the molecular formula C21H27NO9 and a molecular weight of 437.45 g/mol. Its IUPAC name is (2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid
PubChem CID70466272
Molecular FormulaC21H27NO9
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name(2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid
SMILESCCOC(=O)OC(C)OC(=O)O[C@H]1Cc2ccccc2N1C(=O)[C@H](C)C[C@@H](C)C(=O)O
InChIInChI=1S/C21H27NO9/c1-5-28-20(26)29-14(4)30-21(27)31-17-11-15-8-6-7-9-16(15)22(17)18(23)12(2)10-13(3)19(24)25/h6-9,12-14,17H,5,10-11H2,1-4H3,(H,24,25)/t12-,13-,14?,17+/m1/s1
InChIKeyIEEQQBRXJQCDAR-ONPZOWDYSA-N
XLogP3.32
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid
CID 70054582
(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105688
(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid
CID 70062617
pyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride
CID 70537428
(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105695
[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate
CID 70065644
ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57272025
ethyl 1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57054254
ethyl 1-(2-phenylmethoxypropanoyl)-2,3-dihydroindole-2-carboxylate
CID 77462167
(2R)-1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 67873825
1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 13105676
(2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 22822753

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid?
The IUPAC name of (2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid (CID 70466272) is (2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for (2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid?
The canonical SMILES for (2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid is CCOC(=O)OC(C)OC(=O)O[C@H]1Cc2ccccc2N1C(=O)[C@H](C)C[C@@H](C)C(=O)O.
What is the InChIKey of (2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid?
The InChIKey is IEEQQBRXJQCDAR-ONPZOWDYSA-N. The full InChI is InChI=1S/C21H27NO9/c1-5-28-20(26)29-14(4)30-21(27)31-17-11-15-8-6-7-9-16(15)22(17)18(23)12(2)10-13(3)19(24)25/h6-9,12-14,17H,5,10-11H2,1-4H3,(H,24,25)/t12-,13-,14?,17+/m1/s1.
What are the key properties of (2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid?
(2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid has a molecular weight of 437.45 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 70466272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).