(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid

C19H23F3N2O6 — CID 20716555

IUPAC(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2ccc(OC(F)(F)F)cc2C[C@H]1C(=O)O
InChIInChI=1S/C19H23F3N2O6/c1-5-12(23-17(28)30-18(2,3)4)15(25)24-13-7-6-11(29-19(20,21)22)8-10(13)9-14(24)16(26)27/h6-8,12,14H,5,9H2,1-4H3,(H,23,28)(H,26,27)/t12-,14-/m0/s1
InChIKeySPLCOKYTSOPMSO-JSGCOSHPSA-N
MW432.40 g/mol
LogP3.23
Rot. Bonds5

About (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 20716555) has the molecular formula C19H23F3N2O6 and a molecular weight of 432.40 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid
PubChem CID20716555
Molecular FormulaC19H23F3N2O6
Molecular Weight432.40 g/mol
Exact Mass432.15
IUPAC Name(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2ccc(OC(F)(F)F)cc2C[C@H]1C(=O)O
InChIInChI=1S/C19H23F3N2O6/c1-5-12(23-17(28)30-18(2,3)4)15(25)24-13-7-6-11(29-19(20,21)22)8-10(13)9-14(24)16(26)27/h6-8,12,14H,5,9H2,1-4H3,(H,23,28)(H,26,27)/t12-,14-/m0/s1
InChIKeySPLCOKYTSOPMSO-JSGCOSHPSA-N
XLogP3.23
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid (CID 20716555) is (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid is CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2ccc(OC(F)(F)F)cc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is SPLCOKYTSOPMSO-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H23F3N2O6/c1-5-12(23-17(28)30-18(2,3)4)15(25)24-13-7-6-11(29-19(20,21)22)8-10(13)9-14(24)16(26)27/h6-8,12,14H,5,9H2,1-4H3,(H,23,28)(H,26,27)/t12-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 432.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 20716555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).