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

C27H27Cl2NO3 — CID 20779317

IUPACtert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H27Cl2NO3/c1-27(2,3)33-26(32)24(16-19-10-6-4-7-11-19)30(18-20-12-8-5-9-13-20)25(31)22-15-14-21(28)17-23(22)29/h4-15,17,24H,16,18H2,1-3H3
InChIKeyVJHWAVCLPQRZRR-UHFFFAOYSA-N
MW484.42 g/mol
LogP6.59
Rot. Bonds7

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

tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate (PubChem CID 20779317) has the molecular formula C27H27Cl2NO3 and a molecular weight of 484.42 g/mol. Its IUPAC name is tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate
PubChem CID20779317
Molecular FormulaC27H27Cl2NO3
Molecular Weight484.42 g/mol
Exact Mass483.14
IUPAC Nametert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H27Cl2NO3/c1-27(2,3)33-26(32)24(16-19-10-6-4-7-11-19)30(18-20-12-8-5-9-13-20)25(31)22-15-14-21(28)17-23(22)29/h4-15,17,24H,16,18H2,1-3H3
InChIKeyVJHWAVCLPQRZRR-UHFFFAOYSA-N
XLogP6.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(2,4-dichlorobenzoyl)-ethylamino]-3-phenylpropanoate
CID 20779311
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
2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid
CID 20779281
(2S)-2-[[3-(3-aminophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 142192624
2-[[5-(1-benzofuran-2-yl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490155
2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid
CID 22490144
2-[benzyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132619209
tert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate
CID 146167455
tert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate
CID 175548185
trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 154709711

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate (CID 20779317) is tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate is CC(C)(C)OC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is VJHWAVCLPQRZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2NO3/c1-27(2,3)33-26(32)24(16-19-10-6-4-7-11-19)30(18-20-12-8-5-9-13-20)25(31)22-15-14-21(28)17-23(22)29/h4-15,17,24H,16,18H2,1-3H3.
What are the key properties of tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate?
tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 484.42 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[benzyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 20779317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).