2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate

C16H23Cl3N2O4 — CID 70565977

IUPAC2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate
SMILESCc1cc(C)c(N[C@@H](C)C(=O)OCC(Cl)(Cl)Cl)cc1C.NCC(=O)O
InChIInChI=1S/C14H18Cl3NO2.C2H5NO2/c1-8-5-10(3)12(6-9(8)2)18-11(4)13(19)20-7-14(15,16)17;3-1-2(4)5/h5-6,11,18H,7H2,1-4H3;1,3H2,(H,4,5)/t11-;/m0./s1
InChIKeyFWUARRODUXGTFN-MERQFXBCSA-N
MW413.73 g/mol
LogP3.36
Rot. Bonds5

About 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate

2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate (PubChem CID 70565977) has the molecular formula C16H23Cl3N2O4 and a molecular weight of 413.73 g/mol. Its IUPAC name is 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate.

Molecular Properties

Compound Name2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate
PubChem CID70565977
Molecular FormulaC16H23Cl3N2O4
Molecular Weight413.73 g/mol
Exact Mass412.07
IUPAC Name2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate
SMILESCc1cc(C)c(N[C@@H](C)C(=O)OCC(Cl)(Cl)Cl)cc1C.NCC(=O)O
InChIInChI=1S/C14H18Cl3NO2.C2H5NO2/c1-8-5-10(3)12(6-9(8)2)18-11(4)13(19)20-7-14(15,16)17;3-1-2(4)5/h5-6,11,18H,7H2,1-4H3;1,3H2,(H,4,5)/t11-;/m0./s1
InChIKeyFWUARRODUXGTFN-MERQFXBCSA-N
XLogP3.36
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.73
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate?
The IUPAC name of 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate (CID 70565977) is 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate.
What is the SMILES notation for 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate?
The canonical SMILES for 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate is Cc1cc(C)c(N[C@@H](C)C(=O)OCC(Cl)(Cl)Cl)cc1C.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate?
The InChIKey is FWUARRODUXGTFN-MERQFXBCSA-N. The full InChI is InChI=1S/C14H18Cl3NO2.C2H5NO2/c1-8-5-10(3)12(6-9(8)2)18-11(4)13(19)20-7-14(15,16)17;3-1-2(4)5/h5-6,11,18H,7H2,1-4H3;1,3H2,(H,4,5)/t11-;/m0./s1.
What are the key properties of 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate?
2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate has a molecular weight of 413.73 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate is sourced from PubChem (CID 70565977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).