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

C15H21Cl3N2O4 — CID 70567745

IUPAC2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,5-dimethylanilino)propanoate
SMILESCc1ccc(C)c(N[C@@H](C)C(=O)OCC(Cl)(Cl)Cl)c1.NCC(=O)O
InChIInChI=1S/C13H16Cl3NO2.C2H5NO2/c1-8-4-5-9(2)11(6-8)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
InChIKeyQKRHLALJMVMGSH-PPHPATTJSA-N
MW399.70 g/mol
LogP3.05
Rot. Bonds5

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

2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,5-dimethylanilino)propanoate (PubChem CID 70567745) 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-(2,5-dimethylanilino)propanoate.

Molecular Properties

Compound Name2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,5-dimethylanilino)propanoate
PubChem CID70567745
Molecular FormulaC15H21Cl3N2O4
Molecular Weight399.70 g/mol
Exact Mass398.06
IUPAC Name2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,5-dimethylanilino)propanoate
SMILESCc1ccc(C)c(N[C@@H](C)C(=O)OCC(Cl)(Cl)Cl)c1.NCC(=O)O
InChIInChI=1S/C13H16Cl3NO2.C2H5NO2/c1-8-4-5-9(2)11(6-8)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
InChIKeyQKRHLALJMVMGSH-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-(2,3-dimethylanilino)propanoate
CID 70567541
2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate
CID 54313943
3-amino-2-(2,5-dimethylanilino)propanoic acid
CID 130492136
2-aminoacetic acid;prop-2-ynyl (2S)-2-(2,3,5-trimethylanilino)propanoate
CID 88764113
2-aminoacetic acid;2-chloroethyl (2S)-2-(2,6-dimethylanilino)propanoate
CID 70566463
methyl (2R)-2-(2,4-dimethylanilino)propanoate
CID 94188227
(2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid
CID 15383893
methyl 2-(5-amino-2-methylanilino)propanoate
CID 62590331
tert-butyl 2-(2,4-dimethylanilino)propanoate
CID 66337211
methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate
CID 134940817
2-aminoacetic acid;2-methoxyethyl (2S)-2-(2-ethyl-4,6-dimethylanilino)propanoate
CID 70567868

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,5-dimethylanilino)propanoate?
The IUPAC name of 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,5-dimethylanilino)propanoate (CID 70567745) is 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,5-dimethylanilino)propanoate.
What is the SMILES notation for 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,5-dimethylanilino)propanoate?
The canonical SMILES for 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,5-dimethylanilino)propanoate is Cc1ccc(C)c(N[C@@H](C)C(=O)OCC(Cl)(Cl)Cl)c1.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,5-dimethylanilino)propanoate?
The InChIKey is QKRHLALJMVMGSH-PPHPATTJSA-N. The full InChI is InChI=1S/C13H16Cl3NO2.C2H5NO2/c1-8-4-5-9(2)11(6-8)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-(2,5-dimethylanilino)propanoate?
2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2,5-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-(2,5-dimethylanilino)propanoate is sourced from PubChem (CID 70567745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).