2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,3-dimethylanilino)propanoate

C15H21Cl3N2O4 — CID 70567541

IUPAC2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,3-dimethylanilino)propanoate
SMILESCc1cccc(N[C@@H](C)C(=O)OCC(Cl)(Cl)Cl)c1C.NCC(=O)O
InChIInChI=1S/C13H16Cl3NO2.C2H5NO2/c1-8-5-4-6-11(9(8)2)17-10(3)12(18)19-7-13(14,15)16;3-1-2(4)5/h4-6,10,17H,7H2,1-3H3;1,3H2,(H,4,5)/t10-;/m0./s1
InChIKeyVYVSAIMPFWYNLA-PPHPATTJSA-N
MW399.70 g/mol
LogP3.05
Rot. Bonds5

About 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,3-dimethylanilino)propanoate

2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,3-dimethylanilino)propanoate (PubChem CID 70567541) has the molecular formula C15H21Cl3N2O4 and a molecular weight of 399.70 g/mol. Its IUPAC name is 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,3-dimethylanilino)propanoate.

Molecular Properties

Compound Name2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,3-dimethylanilino)propanoate
PubChem CID70567541
Molecular FormulaC15H21Cl3N2O4
Molecular Weight399.70 g/mol
Exact Mass398.06
IUPAC Name2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,3-dimethylanilino)propanoate
SMILESCc1cccc(N[C@@H](C)C(=O)OCC(Cl)(Cl)Cl)c1C.NCC(=O)O
InChIInChI=1S/C13H16Cl3NO2.C2H5NO2/c1-8-5-4-6-11(9(8)2)17-10(3)12(18)19-7-13(14,15)16;3-1-2(4)5/h4-6,10,17H,7H2,1-3H3;1,3H2,(H,4,5)/t10-;/m0./s1
InChIKeyVYVSAIMPFWYNLA-PPHPATTJSA-N
XLogP3.05
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.70
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,4,5-trimethylanilino)propanoate
CID 70565977
2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,5-dimethylanilino)propanoate
CID 70567745
2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate
CID 54313943
2-(2,3-dimethylanilino)propanoic acid
CID 13138172
2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate
CID 70566463
(2S)-2-(2,3-dimethylanilino)propanoic acid;ethyl 2-(2-aminoacetyl)oxypropanoate
CID 70598585
2-(2,3-dimethylanilino)-3-methylpentanamide
CID 174388293
2-(2,3-dimethylanilino)-N-(2-methylbutan-2-yl)propanamide
CID 43113343
methyl 3-(2,3-dimethylanilino)butanoate
CID 43536788
2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate
CID 88764113
2-aminoacetic acid;cyclohexylmethyl (2S)-2-(2,6-dimethylanilino)propanoate
CID 70568702
2-aminoacetic acid;prop-2-enyl (2S)-2-(2-ethyl-6-methylanilino)propanoate
CID 70567030

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,3-dimethylanilino)propanoate?
The IUPAC name of 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,3-dimethylanilino)propanoate (CID 70567541) is 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,3-dimethylanilino)propanoate.
What is the SMILES notation for 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,3-dimethylanilino)propanoate?
The canonical SMILES for 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,3-dimethylanilino)propanoate is Cc1cccc(N[C@@H](C)C(=O)OCC(Cl)(Cl)Cl)c1C.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,3-dimethylanilino)propanoate?
The InChIKey is VYVSAIMPFWYNLA-PPHPATTJSA-N. The full InChI is InChI=1S/C13H16Cl3NO2.C2H5NO2/c1-8-5-4-6-11(9(8)2)17-10(3)12(18)19-7-13(14,15)16;3-1-2(4)5/h4-6,10,17H,7H2,1-3H3;1,3H2,(H,4,5)/t10-;/m0./s1.
What are the key properties of 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,3-dimethylanilino)propanoate?
2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,3-dimethylanilino)propanoate has a molecular weight of 399.70 g/mol, XLogP of 3.05, 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-(2,3-dimethylanilino)propanoate is sourced from PubChem (CID 70567541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).