oxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine

C25H28F3N3O9 — CID 70303720

IUPACoxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine
SMILESCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)O.NCC(F)(F)F.O=C(O)C(=O)O
InChIInChI=1S/C21H22N2O5.C2H4F3N.C2H2O4/c1-2-16(22-21(27)28-13-14-8-4-3-5-9-14)19(24)23-17-11-7-6-10-15(17)12-18(23)20(25)26;3-2(4,5)1-6;3-1(4)2(5)6/h3-11,16,18H,2,12-13H2,1H3,(H,22,27)(H,25,26);1,6H2;(H,3,4)(H,5,6)/t16-,18-;;/m0../s1
InChIKeyLZVZALSIXRVPSV-RYNABIAMSA-N
MW571.51 g/mol
LogP2.40
Rot. Bonds6

About oxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine

oxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine (PubChem CID 70303720) has the molecular formula C25H28F3N3O9 and a molecular weight of 571.51 g/mol. Its IUPAC name is oxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine.

Molecular Properties

Compound Nameoxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine
PubChem CID70303720
Molecular FormulaC25H28F3N3O9
Molecular Weight571.51 g/mol
Exact Mass571.18
IUPAC Nameoxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine
SMILESCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)O.NCC(F)(F)F.O=C(O)C(=O)O
InChIInChI=1S/C21H22N2O5.C2H4F3N.C2H2O4/c1-2-16(22-21(27)28-13-14-8-4-3-5-9-14)19(24)23-17-11-7-6-10-15(17)12-18(23)20(25)26;3-2(4,5)1-6;3-1(4)2(5)6/h3-11,16,18H,2,12-13H2,1H3,(H,22,27)(H,25,26);1,6H2;(H,3,4)(H,5,6)/t16-,18-;;/m0../s1
InChIKeyLZVZALSIXRVPSV-RYNABIAMSA-N
XLogP2.40
TPSA196.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.51
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 21344930
(2S)-1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 15631137
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate
CID 22874536
(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13176835
tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate
CID 131723066
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-dihydroindole-2-carboxylate
CID 86612047
1-[(2S)-2-(2,2-dimethylpropanoyloxy)-6-(phenylmethoxycarbonylamino)hexanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 54082819
(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 130276081
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
(2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 65229510
(2S)-1-[(2R)-2-aminopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 103870802
1-(2-aminopentanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967654

Frequently Asked Questions

What is the IUPAC name of oxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine?
The IUPAC name of oxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine (CID 70303720) is oxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine.
What is the SMILES notation for oxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine?
The canonical SMILES for oxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine is CC[C@H](NC(=O)OCc1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)O.NCC(F)(F)F.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine?
The InChIKey is LZVZALSIXRVPSV-RYNABIAMSA-N. The full InChI is InChI=1S/C21H22N2O5.C2H4F3N.C2H2O4/c1-2-16(22-21(27)28-13-14-8-4-3-5-9-14)19(24)23-17-11-7-6-10-15(17)12-18(23)20(25)26;3-2(4,5)1-6;3-1(4)2(5)6/h3-11,16,18H,2,12-13H2,1H3,(H,22,27)(H,25,26);1,6H2;(H,3,4)(H,5,6)/t16-,18-;;/m0../s1.
What are the key properties of oxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine?
oxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine has a molecular weight of 571.51 g/mol, XLogP of 2.40, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine is sourced from PubChem (CID 70303720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).