(2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid

C16H22N2O3 — CID 65270017

IUPAC(2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(N)C(C)(C)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-15(2,16(3,4)17)14(21)18-11-8-6-5-7-10(11)9-12(18)13(19)20/h5-8,12H,9,17H2,1-4H3,(H,19,20)/t12-/m0/s1
InChIKeyBOVFXXPDPKLIGP-LBPRGKRZSA-N
MW290.36 g/mol
LogP1.79
Rot. Bonds3

About (2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid

(2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 65270017) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID65270017
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(N)C(C)(C)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-15(2,16(3,4)17)14(21)18-11-8-6-5-7-10(11)9-12(18)13(19)20/h5-8,12H,9,17H2,1-4H3,(H,19,20)/t12-/m0/s1
InChIKeyBOVFXXPDPKLIGP-LBPRGKRZSA-N
XLogP1.79
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2-amino-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 79805266
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
1-[2-(ethylamino)-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 62837015
(2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 106330706
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-(2-methylcyclopropanecarbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 61143649
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
(2S)-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid
CID 12764226
1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid
CID 12764223
(2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 65229510
1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 18457697

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid (CID 65270017) is (2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid is CC(C)(N)C(C)(C)C(=O)N1c2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is BOVFXXPDPKLIGP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-15(2,16(3,4)17)14(21)18-11-8-6-5-7-10(11)9-12(18)13(19)20/h5-8,12H,9,17H2,1-4H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 65270017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).