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

C16H19NO6 — CID 70054582

IUPAC(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid
SMILESC[C@H](C[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1OC(=O)O)C(=O)O
InChIInChI=1S/C16H19NO6/c1-9(7-10(2)15(19)20)14(18)17-12-6-4-3-5-11(12)8-13(17)23-16(21)22/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,20)(H,21,22)/t9-,10-,13+/m1/s1
InChIKeyCYULLXYDYAJCSL-BREBYQMCSA-N
MW321.33 g/mol
LogP2.34
Rot. Bonds5

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

(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid (PubChem CID 70054582) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid
PubChem CID70054582
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid
SMILESC[C@H](C[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1OC(=O)O)C(=O)O
InChIInChI=1S/C16H19NO6/c1-9(7-10(2)15(19)20)14(18)17-12-6-4-3-5-11(12)8-13(17)23-16(21)22/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,20)(H,21,22)/t9-,10-,13+/m1/s1
InChIKeyCYULLXYDYAJCSL-BREBYQMCSA-N
XLogP2.34
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid
CID 70062617
(2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid
CID 70466272
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,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105688
[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate
CID 70065644
1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 13105676
(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105695
2-(1-methyl-2,3-dihydroindol-2-yl)propanoic acid
CID 83860831
(2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 135350886
2-methyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one;sulfane
CID 160861486
1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 18457697
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid?
The IUPAC name of (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid (CID 70054582) is (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid?
The canonical SMILES for (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid is C[C@H](C[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1OC(=O)O)C(=O)O.
What is the InChIKey of (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid?
The InChIKey is CYULLXYDYAJCSL-BREBYQMCSA-N. The full InChI is InChI=1S/C16H19NO6/c1-9(7-10(2)15(19)20)14(18)17-12-6-4-3-5-11(12)8-13(17)23-16(21)22/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,20)(H,21,22)/t9-,10-,13+/m1/s1.
What are the key properties of (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid?
(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid has a molecular weight of 321.33 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 70054582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).