ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate

C24H31NO4 — CID 123344060

IUPACethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)CC(NC(=O)OC(C)(C)C)C(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H31NO4/c1-6-28-22(26)16-21(25-23(27)29-24(3,4)5)17(2)18-12-14-20(15-13-18)19-10-8-7-9-11-19/h7-15,17,21H,6,16H2,1-5H3,(H,25,27)
InChIKeyMKOUDAYJOCTQPL-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.30
Rot. Bonds7

About ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate

ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate (PubChem CID 123344060) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate
PubChem CID123344060
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)CC(NC(=O)OC(C)(C)C)C(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H31NO4/c1-6-28-22(26)16-21(25-23(27)29-24(3,4)5)17(2)18-12-14-20(15-13-18)19-10-8-7-9-11-19/h7-15,17,21H,6,16H2,1-5H3,(H,25,27)
InChIKeyMKOUDAYJOCTQPL-UHFFFAOYSA-N
XLogP5.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)acetate
CID 46184727
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59184562
ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 87252193
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
CID 14003425
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508
1,1'-biphenyl;tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate
CID 175560778
3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 5162034

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate (CID 123344060) is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate is CCOC(=O)CC(NC(=O)OC(C)(C)C)C(C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate?
The InChIKey is MKOUDAYJOCTQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-6-28-22(26)16-21(25-23(27)29-24(3,4)5)17(2)18-12-14-20(15-13-18)19-10-8-7-9-11-19/h7-15,17,21H,6,16H2,1-5H3,(H,25,27).
What are the key properties of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate?
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate has a molecular weight of 397.52 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 123344060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).