tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate

C22H25Cl2NO3 — CID 20779311

IUPACtert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate
SMILESCCN(C(=O)c1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25Cl2NO3/c1-5-25(20(26)17-12-11-16(23)14-18(17)24)19(21(27)28-22(2,3)4)13-15-9-7-6-8-10-15/h6-12,14,19H,5,13H2,1-4H3
InChIKeyJEDOAOMBEBBHJY-UHFFFAOYSA-N
MW422.35 g/mol
LogP5.41
Rot. Bonds6

About tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate

tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate (PubChem CID 20779311) has the molecular formula C22H25Cl2NO3 and a molecular weight of 422.35 g/mol. Its IUPAC name is tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate
PubChem CID20779311
Molecular FormulaC22H25Cl2NO3
Molecular Weight422.35 g/mol
Exact Mass421.12
IUPAC Nametert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate
SMILESCCN(C(=O)c1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25Cl2NO3/c1-5-25(20(26)17-12-11-16(23)14-18(17)24)19(21(27)28-22(2,3)4)13-15-9-7-6-8-10-15/h6-12,14,19H,5,13H2,1-4H3
InChIKeyJEDOAOMBEBBHJY-UHFFFAOYSA-N
XLogP5.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.35
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 20779317
3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid
CID 22490115
(2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 504677
(2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid
CID 10140527
(2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 142192624
tert-butyl 2-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-dimethylphosphorylacetyl)amino]-3-phenylpropanoate
CID 135296832
2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid
CID 20779281
tert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate
CID 146167455
trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 154709711
tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-3-phenylpropanoate
CID 146167361
tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate
CID 155135625
2-[[5-(1-benzofuran-2-yl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490155

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate (CID 20779311) is tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate is CCN(C(=O)c1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate?
The InChIKey is JEDOAOMBEBBHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO3/c1-5-25(20(26)17-12-11-16(23)14-18(17)24)19(21(27)28-22(2,3)4)13-15-9-7-6-8-10-15/h6-12,14,19H,5,13H2,1-4H3.
What are the key properties of tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate?
tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate has a molecular weight of 422.35 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate is sourced from PubChem (CID 20779311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).