2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid

C29H30F3N3O6 — CID 70088412

IUPAC2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1ccc2c(c1)CCCC2.NCc1cccc(N(CC(=O)O)C(=O)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N2O3.C11H13NO.C2HF3O2/c17-10-12-5-4-8-14(9-12)18(11-15(19)20)16(21)13-6-2-1-3-7-13;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;3-2(4,5)1(6)7/h1-9H,10-11,17H2,(H,19,20);5-7H,1-4H2,(H2,12,13);(H,6,7)
InChIKeyQRUCJIYLABZFDI-UHFFFAOYSA-N
MW573.57 g/mol
LogP4.17
Rot. Bonds6

About 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid

2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 70088412) has the molecular formula C29H30F3N3O6 and a molecular weight of 573.57 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID70088412
Molecular FormulaC29H30F3N3O6
Molecular Weight573.57 g/mol
Exact Mass573.21
IUPAC Name2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1ccc2c(c1)CCCC2.NCc1cccc(N(CC(=O)O)C(=O)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N2O3.C11H13NO.C2HF3O2/c17-10-12-5-4-8-14(9-12)18(11-15(19)20)16(21)13-6-2-1-3-7-13;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;3-2(4,5)1(6)7/h1-9H,10-11,17H2,(H,19,20);5-7H,1-4H2,(H2,12,13);(H,6,7)
InChIKeyQRUCJIYLABZFDI-UHFFFAOYSA-N
XLogP4.17
TPSA164.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.57
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 70088412) is 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1ccc2c(c1)CCCC2.NCc1cccc(N(CC(=O)O)C(=O)c2ccccc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QRUCJIYLABZFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.C11H13NO.C2HF3O2/c17-10-12-5-4-8-14(9-12)18(11-15(19)20)16(21)13-6-2-1-3-7-13;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;3-2(4,5)1(6)7/h1-9H,10-11,17H2,(H,19,20);5-7H,1-4H2,(H2,12,13);(H,6,7).
What are the key properties of 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 573.57 g/mol, XLogP of 4.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70088412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).