(2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid

C15H20N2O3 — CID 65229510

IUPAC(2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)C(CN)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H20N2O3/c1-9(2)11(8-16)14(18)17-12-6-4-3-5-10(12)7-13(17)15(19)20/h3-6,9,11,13H,7-8,16H2,1-2H3,(H,19,20)/t11?,13-/m0/s1
InChIKeyFAQOCEDREKMJMG-YUZLPWPTSA-N
MW276.34 g/mol
LogP1.26
Rot. Bonds4

About (2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 65229510) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID65229510
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)C(CN)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H20N2O3/c1-9(2)11(8-16)14(18)17-12-6-4-3-5-10(12)7-13(17)15(19)20/h3-6,9,11,13H,7-8,16H2,1-2H3,(H,19,20)/t11?,13-/m0/s1
InChIKeyFAQOCEDREKMJMG-YUZLPWPTSA-N
XLogP1.26
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187
(2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 22822753
1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 18457697
(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
1-(2-aminopentanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967654
(2S)-1-[(2R)-2-aminopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 103870802
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105695
1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 68761023
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid (CID 65229510) is (2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid is CC(C)C(CN)C(=O)N1c2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is FAQOCEDREKMJMG-YUZLPWPTSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-9(2)11(8-16)14(18)17-12-6-4-3-5-10(12)7-13(17)15(19)20/h3-6,9,11,13H,7-8,16H2,1-2H3,(H,19,20)/t11?,13-/m0/s1.
What are the key properties of (2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 65229510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).