ditert-butyl 5-[(3-amino-2-phenylpropanoyl)amino]benzene-1,3-dicarboxylate

C25H32N2O5 — CID 70283606

IUPACditert-butyl 5-[(3-amino-2-phenylpropanoyl)amino]benzene-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc(NC(=O)C(CN)c2ccccc2)cc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H32N2O5/c1-24(2,3)31-22(29)17-12-18(23(30)32-25(4,5)6)14-19(13-17)27-21(28)20(15-26)16-10-8-7-9-11-16/h7-14,20H,15,26H2,1-6H3,(H,27,28)
InChIKeyYDTCTAGSZURGGG-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.28
Rot. Bonds6

About ditert-butyl 5-[(3-amino-2-phenylpropanoyl)amino]benzene-1,3-dicarboxylate

ditert-butyl 5-[(3-amino-2-phenylpropanoyl)amino]benzene-1,3-dicarboxylate (PubChem CID 70283606) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is ditert-butyl 5-[(3-amino-2-phenylpropanoyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5-[(3-amino-2-phenylpropanoyl)amino]benzene-1,3-dicarboxylate
PubChem CID70283606
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Nameditert-butyl 5-[(3-amino-2-phenylpropanoyl)amino]benzene-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc(NC(=O)C(CN)c2ccccc2)cc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H32N2O5/c1-24(2,3)31-22(29)17-12-18(23(30)32-25(4,5)6)14-19(13-17)27-21(28)20(15-26)16-10-8-7-9-11-16/h7-14,20H,15,26H2,1-6H3,(H,27,28)
InChIKeyYDTCTAGSZURGGG-UHFFFAOYSA-N
XLogP4.28
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetylphenyl)-3-amino-2-phenylpropanamide
CID 62877329
benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate
CID 57156076
4-[(3-amino-2-phenylpropanoyl)amino]-N-tert-butylbenzamide;hydrochloride
CID 119703080
3-amino-N-(3,5-dichloro-4-fluorophenyl)-2-phenylpropanamide
CID 107574522
tert-butyl 3,5-bis(3-aminopropanoylamino)benzoate
CID 102133924
3-amino-N-(4,6-dimethylpyrimidin-2-yl)-2-phenylpropanamide
CID 62878158
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 3394738
3-amino-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-phenylpropanamide;hydrochloride
CID 119675164
dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 10742445
4-[(3-amino-2-phenylpropanoyl)amino]-N,N-diethylbenzamide;hydrochloride
CID 119684154
2-[(3-amino-2-phenylpropanoyl)amino]-2-methylpropanamide
CID 62877842
3-amino-N-(2-ethylphenyl)-2-phenylpropanamide
CID 62878156

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-[(3-amino-2-phenylpropanoyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 5-[(3-amino-2-phenylpropanoyl)amino]benzene-1,3-dicarboxylate (CID 70283606) is ditert-butyl 5-[(3-amino-2-phenylpropanoyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 5-[(3-amino-2-phenylpropanoyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 5-[(3-amino-2-phenylpropanoyl)amino]benzene-1,3-dicarboxylate is CC(C)(C)OC(=O)c1cc(NC(=O)C(CN)c2ccccc2)cc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of ditert-butyl 5-[(3-amino-2-phenylpropanoyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is YDTCTAGSZURGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-24(2,3)31-22(29)17-12-18(23(30)32-25(4,5)6)14-19(13-17)27-21(28)20(15-26)16-10-8-7-9-11-16/h7-14,20H,15,26H2,1-6H3,(H,27,28).
What are the key properties of ditert-butyl 5-[(3-amino-2-phenylpropanoyl)amino]benzene-1,3-dicarboxylate?
ditert-butyl 5-[(3-amino-2-phenylpropanoyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 440.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-[(3-amino-2-phenylpropanoyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 70283606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).