(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid

C16H19NO5 — CID 13105688

IUPAC(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESC[C@H](C[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C16H19NO5/c1-9(7-10(2)15(19)20)14(18)17-12-6-4-3-5-11(12)8-13(17)16(21)22/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,20)(H,21,22)/t9-,10-,13+/m1/s1
InChIKeyQYGJWRUSSRDNLQ-BREBYQMCSA-N
MW305.33 g/mol
LogP1.78
Rot. Bonds5

About (2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 13105688) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID13105688
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESC[C@H](C[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C16H19NO5/c1-9(7-10(2)15(19)20)14(18)17-12-6-4-3-5-11(12)8-13(17)16(21)22/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,20)(H,21,22)/t9-,10-,13+/m1/s1
InChIKeyQYGJWRUSSRDNLQ-BREBYQMCSA-N
XLogP1.78
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 13105676
(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid
CID 70054582
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 18457697
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187
(2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 135350886
(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105695
(2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 65229510
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
1-(2-aminopentanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967654
(2S)-1-[(2R)-2-aminopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 103870802
(2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid
CID 70466272

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid (CID 13105688) is (2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid is C[C@H](C[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O.
What is the InChIKey of (2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is QYGJWRUSSRDNLQ-BREBYQMCSA-N. The full InChI is InChI=1S/C16H19NO5/c1-9(7-10(2)15(19)20)14(18)17-12-6-4-3-5-11(12)8-13(17)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 (2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 13105688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).