methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H31NO4 — CID 162046424

IUPACmethane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC.Cc1ccc(-c2ccc(COC(=O)C(C)NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27NO4.CH4/c1-15-6-10-18(11-7-15)19-12-8-17(9-13-19)14-26-20(24)16(2)23-21(25)27-22(3,4)5;/h6-13,16H,14H2,1-5H3,(H,23,25);1H4
InChIKeyYXYIDKQVRHYOLK-UHFFFAOYSA-N
MW385.50 g/mol
LogP5.25
Rot. Bonds5

About methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 162046424) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID162046424
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Namemethane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC.Cc1ccc(-c2ccc(COC(=O)C(C)NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27NO4.CH4/c1-15-6-10-18(11-7-15)19-12-8-17(9-13-19)14-26-20(24)16(2)23-21(25)27-22(3,4)5;/h6-13,16H,14H2,1-5H3,(H,23,25);1H4
InChIKeyYXYIDKQVRHYOLK-UHFFFAOYSA-N
XLogP5.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium
CID 58948112
2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid
CID 14629036
(4-methylphenyl)methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 51340785
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
[4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22899013
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
tert-butyl (4-methylphenyl)methyl carbonate
CID 25140703
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole
CID 142912870

Frequently Asked Questions

What is the IUPAC name of methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 162046424) is methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C.Cc1ccc(-c2ccc(COC(=O)C(C)NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is YXYIDKQVRHYOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4.CH4/c1-15-6-10-18(11-7-15)19-12-8-17(9-13-19)14-26-20(24)16(2)23-21(25)27-22(3,4)5;/h6-13,16H,14H2,1-5H3,(H,23,25);1H4.
What are the key properties of methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 385.50 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 162046424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).