methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate

C23H27NO6 — CID 14334485

IUPACmethyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
SMILESCOC(=O)c1cccc(CC(NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H27NO6/c1-23(2,3)30-22(27)24-19(21(26)29-15-16-9-6-5-7-10-16)14-17-11-8-12-18(13-17)20(25)28-4/h5-13,19H,14-15H2,1-4H3,(H,24,27)
InChIKeyAQRXVTBBJJFQEK-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.65
Rot. Bonds7

About methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate

methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate (PubChem CID 14334485) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
PubChem CID14334485
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Namemethyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
SMILESCOC(=O)c1cccc(CC(NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H27NO6/c1-23(2,3)30-22(27)24-19(21(26)29-15-16-9-6-5-7-10-16)14-17-11-8-12-18(13-17)20(25)28-4/h5-13,19H,14-15H2,1-4H3,(H,24,27)
InChIKeyAQRXVTBBJJFQEK-UHFFFAOYSA-N
XLogP3.65
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate with MolForge

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Related Compounds

(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
benzyl (2S)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155724687
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
benzyl (2S)-3-[4-(2-methoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560603
methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate
CID 15285560
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901
benzyl (2S)-3-(4-amino-3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 58746513
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate?
The IUPAC name of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate (CID 14334485) is methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate.
What is the SMILES notation for methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate?
The canonical SMILES for methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate is COC(=O)c1cccc(CC(NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c1.
What is the InChIKey of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate?
The InChIKey is AQRXVTBBJJFQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-23(2,3)30-22(27)24-19(21(26)29-15-16-9-6-5-7-10-16)14-17-11-8-12-18(13-17)20(25)28-4/h5-13,19H,14-15H2,1-4H3,(H,24,27).
What are the key properties of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate?
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate has a molecular weight of 413.47 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate is sourced from PubChem (CID 14334485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).