methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate

C24H31NO4 — CID 153420318

IUPACmethyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(CNC(=O)OC(C)(C)C)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C24H31NO4/c1-17-6-8-18(9-7-17)14-20(16-25-23(27)29-24(2,3)4)15-19-10-12-21(13-11-19)22(26)28-5/h6-13,20H,14-16H2,1-5H3,(H,25,27)
InChIKeyIRQVUHLBFFTRFY-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.71
Rot. Bonds7

About methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate

methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate (PubChem CID 153420318) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
PubChem CID153420318
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Namemethyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(CNC(=O)OC(C)(C)C)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C24H31NO4/c1-17-6-8-18(9-7-17)14-20(16-25-23(27)29-24(2,3)4)15-19-10-12-21(13-11-19)22(26)28-5/h6-13,20H,14-16H2,1-5H3,(H,25,27)
InChIKeyIRQVUHLBFFTRFY-UHFFFAOYSA-N
XLogP4.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate with MolForge

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Related Compounds

3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate
CID 106508886
methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 51601300
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
CID 139368736
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate
CID 88874518
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
The IUPAC name of methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate (CID 153420318) is methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
The canonical SMILES for methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate is COC(=O)c1ccc(CC(CNC(=O)OC(C)(C)C)Cc2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
The InChIKey is IRQVUHLBFFTRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-17-6-8-18(9-7-17)14-20(16-25-23(27)29-24(2,3)4)15-19-10-12-21(13-11-19)22(26)28-5/h6-13,20H,14-16H2,1-5H3,(H,25,27).
What are the key properties of methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate has a molecular weight of 397.52 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate is sourced from PubChem (CID 153420318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).