[3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate

C20H27Cl2NO6 — CID 22608546

IUPAC[3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)OCOC(=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H27Cl2NO6/c1-19(2,3)17(25)28-11-27-16(24)10-15(23-18(26)29-20(4,5)6)12-7-13(21)9-14(22)8-12/h7-9,15H,10-11H2,1-6H3,(H,23,26)
InChIKeyNIGFIRVOROTCEL-UHFFFAOYSA-N
MW448.34 g/mol
LogP5.04
Rot. Bonds6

About [3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate

[3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 22608546) has the molecular formula C20H27Cl2NO6 and a molecular weight of 448.34 g/mol. Its IUPAC name is [3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate
PubChem CID22608546
Molecular FormulaC20H27Cl2NO6
Molecular Weight448.34 g/mol
Exact Mass447.12
IUPAC Name[3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)OCOC(=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H27Cl2NO6/c1-19(2,3)17(25)28-11-27-16(24)10-15(23-18(26)29-20(4,5)6)12-7-13(21)9-14(22)8-12/h7-9,15H,10-11H2,1-6H3,(H,23,26)
InChIKeyNIGFIRVOROTCEL-UHFFFAOYSA-N
XLogP5.04
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.34
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22608673
benzyl 3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53416076
bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11677249
tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate
CID 131875698
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 7062319
1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154809611
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate (CID 22608546) is [3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)OC(=O)NC(CC(=O)OCOC(=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is NIGFIRVOROTCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2NO6/c1-19(2,3)17(25)28-11-27-16(24)10-15(23-18(26)29-20(4,5)6)12-7-13(21)9-14(22)8-12/h7-9,15H,10-11H2,1-6H3,(H,23,26).
What are the key properties of [3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate?
[3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 448.34 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 22608546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).