2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate

C17H22Cl3NO5 — CID 141223739

IUPAC2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C17H22Cl3NO5/c1-16(2,3)26-10-13(14(22)25-11-17(18,19)20)21-15(23)24-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyBTLSJTRJDFPDBV-ZDUSSCGKSA-N
MW426.72 g/mol
LogP4.01
Rot. Bonds7

About 2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate

2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 141223739) has the molecular formula C17H22Cl3NO5 and a molecular weight of 426.72 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID141223739
Molecular FormulaC17H22Cl3NO5
Molecular Weight426.72 g/mol
Exact Mass425.06
IUPAC Name2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C17H22Cl3NO5/c1-16(2,3)26-10-13(14(22)25-11-17(18,19)20)21-15(23)24-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyBTLSJTRJDFPDBV-ZDUSSCGKSA-N
XLogP4.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.72
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 11280643
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
benzyl N-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 77420822
(4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 67105596
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 175702831
benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid
CID 143574648
[2-[1-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-2-methylpropan-2-yl]oxy-2-methylpropyl] (2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 154146913
[(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate
CID 57336997
5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate
CID 162413768
methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 69349416
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 146471668

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of 2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate (CID 141223739) is 2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for 2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for 2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate is CC(C)(C)OC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is BTLSJTRJDFPDBV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22Cl3NO5/c1-16(2,3)26-10-13(14(22)25-11-17(18,19)20)21-15(23)24-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,21,23)/t13-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate?
2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 426.72 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 141223739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).