(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid

C23H25NO6 — CID 70062617

IUPAC(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid
SMILESC[C@H](C[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1c2ccccc2C[C@@H]1OC(=O)O
InChIInChI=1S/C23H25NO6/c1-15(13-18(22(26)27)12-11-16-7-3-2-4-8-16)21(25)24-19-10-6-5-9-17(19)14-20(24)30-23(28)29/h2-10,15,18,20H,11-14H2,1H3,(H,26,27)(H,28,29)/t15-,18-,20+/m1/s1
InChIKeySCFPCXXYWWCSLB-ZTNFWEORSA-N
MW411.45 g/mol
LogP3.96
Rot. Bonds8

About (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid

(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid (PubChem CID 70062617) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid.

Molecular Properties

Compound Name(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid
PubChem CID70062617
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid
SMILESC[C@H](C[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1c2ccccc2C[C@@H]1OC(=O)O
InChIInChI=1S/C23H25NO6/c1-15(13-18(22(26)27)12-11-16-7-3-2-4-8-16)21(25)24-19-10-6-5-9-17(19)14-20(24)30-23(28)29/h2-10,15,18,20H,11-14H2,1H3,(H,26,27)(H,28,29)/t15-,18-,20+/m1/s1
InChIKeySCFPCXXYWWCSLB-ZTNFWEORSA-N
XLogP3.96
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid with MolForge

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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
pyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride
CID 70537428
[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate
CID 70065644
(2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid
CID 70466272
(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105688
1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 13105676
4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid
CID 20548321
[2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl] hydrogen carbonate
CID 88697542
2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid
CID 115107312
(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105695
2-methyl-4-phenylbutanoic acid
CID 66896591
2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid
CID 70448850

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid?
The IUPAC name of (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid (CID 70062617) is (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid.
What is the SMILES notation for (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid?
The canonical SMILES for (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid is C[C@H](C[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1c2ccccc2C[C@@H]1OC(=O)O.
What is the InChIKey of (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid?
The InChIKey is SCFPCXXYWWCSLB-ZTNFWEORSA-N. The full InChI is InChI=1S/C23H25NO6/c1-15(13-18(22(26)27)12-11-16-7-3-2-4-8-16)21(25)24-19-10-6-5-9-17(19)14-20(24)30-23(28)29/h2-10,15,18,20H,11-14H2,1H3,(H,26,27)(H,28,29)/t15-,18-,20+/m1/s1.
What are the key properties of (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid?
(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid has a molecular weight of 411.45 g/mol, XLogP of 3.96, 8 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]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid is sourced from PubChem (CID 70062617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).