2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid

C15H16Cl3NO6 — CID 163146300

IUPAC2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
SMILESCN(C(=O)OCc1ccccc1)C(CC(=O)OCC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C15H16Cl3NO6/c1-19(14(23)24-8-10-5-3-2-4-6-10)11(13(21)22)7-12(20)25-9-15(16,17)18/h2-6,11H,7-9H2,1H3,(H,21,22)
InChIKeyLSDGLHDSWZCIOW-UHFFFAOYSA-N
MW412.65 g/mol
LogP3.01
Rot. Bonds7

About 2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid

2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid (PubChem CID 163146300) has the molecular formula C15H16Cl3NO6 and a molecular weight of 412.65 g/mol. Its IUPAC name is 2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid.

Molecular Properties

Compound Name2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
PubChem CID163146300
Molecular FormulaC15H16Cl3NO6
Molecular Weight412.65 g/mol
Exact Mass411.00
IUPAC Name2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
SMILESCN(C(=O)OCc1ccccc1)C(CC(=O)OCC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C15H16Cl3NO6/c1-19(14(23)24-8-10-5-3-2-4-6-10)11(13(21)22)7-12(20)25-9-15(16,17)18/h2-6,11H,7-9H2,1H3,(H,21,22)
InChIKeyLSDGLHDSWZCIOW-UHFFFAOYSA-N
XLogP3.01
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.65
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
CID 154345097
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid
CID 11088297
4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 116504420
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid
CID 163364384
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
CID 68795649
3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 156691133

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid?
The IUPAC name of 2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid (CID 163146300) is 2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid.
What is the SMILES notation for 2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid?
The canonical SMILES for 2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid is CN(C(=O)OCc1ccccc1)C(CC(=O)OCC(Cl)(Cl)Cl)C(=O)O.
What is the InChIKey of 2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid?
The InChIKey is LSDGLHDSWZCIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl3NO6/c1-19(14(23)24-8-10-5-3-2-4-6-10)11(13(21)22)7-12(20)25-9-15(16,17)18/h2-6,11H,7-9H2,1H3,(H,21,22).
What are the key properties of 2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid?
2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid has a molecular weight of 412.65 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid is sourced from PubChem (CID 163146300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).