5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate

C16H18Cl3NO6 — CID 162413768

IUPAC5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate
SMILESCOC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H18Cl3NO6/c1-24-14(22)12(20-15(23)26-10-16(17,18)19)7-8-13(21)25-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,20,23)/t12-/m1/s1
InChIKeyUAHPCCHDJTWWHN-GFCCVEGCSA-N
MW426.68 g/mol
LogP3.15
Rot. Bonds8

About 5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate

5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate (PubChem CID 162413768) has the molecular formula C16H18Cl3NO6 and a molecular weight of 426.68 g/mol. Its IUPAC name is 5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate
PubChem CID162413768
Molecular FormulaC16H18Cl3NO6
Molecular Weight426.68 g/mol
Exact Mass425.02
IUPAC Name5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate
SMILESCOC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H18Cl3NO6/c1-24-14(22)12(20-15(23)26-10-16(17,18)19)7-8-13(21)25-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,20,23)/t12-/m1/s1
InChIKeyUAHPCCHDJTWWHN-GFCCVEGCSA-N
XLogP3.15
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.68
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate 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

5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
5-O-benzyl 1-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanedioate
CID 118896855
2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 11280643
5-O-benzyl 1-O-methyl 2-formamidopentanedioate
CID 143275903
dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
CID 14420383
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 141223739
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate (CID 162413768) is 5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate is COC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate?
The InChIKey is UAHPCCHDJTWWHN-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18Cl3NO6/c1-24-14(22)12(20-15(23)26-10-16(17,18)19)7-8-13(21)25-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,20,23)/t12-/m1/s1.
What are the key properties of 5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate?
5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate has a molecular weight of 426.68 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate is sourced from PubChem (CID 162413768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).