methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate

C21H25NO4 — CID 141179475

IUPACmethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate
SMILESCOC(=O)C(C)N(C(=O)OC(C)(C)C)c1ccccc1-c1ccccc1
InChIInChI=1S/C21H25NO4/c1-15(19(23)25-5)22(20(24)26-21(2,3)4)18-14-10-9-13-17(18)16-11-7-6-8-12-16/h6-15H,1-5H3
InChIKeyXZZGNRFPOGOVMY-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.66
Rot. Bonds4

About methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate

methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate (PubChem CID 141179475) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate.

Molecular Properties

Compound Namemethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate
PubChem CID141179475
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namemethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate
SMILESCOC(=O)C(C)N(C(=O)OC(C)(C)C)c1ccccc1-c1ccccc1
InChIInChI=1S/C21H25NO4/c1-15(19(23)25-5)22(20(24)26-21(2,3)4)18-14-10-9-13-17(18)16-11-7-6-8-12-16/h6-15H,1-5H3
InChIKeyXZZGNRFPOGOVMY-UHFFFAOYSA-N
XLogP4.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate
CID 141179473
(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid
CID 141179478
ethyl (2S)-2-[2-(4-butylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate
CID 141179469
methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(3-propan-2-ylphenyl)anilino]propanoate
CID 141179492
(2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 121472653
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate
CID 141179557
4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate
CID 67208834
1,1'-biphenyl;(2S)-2-[N-(2-methylpropanoyl)-2-phenylanilino]propanoic acid
CID 69463579
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate
CID 101155770
methyl (2R)-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-phenylacetate
CID 10737969
1,1'-biphenyl;tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate
CID 175560778

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate?
The IUPAC name of methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate (CID 141179475) is methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate.
What is the SMILES notation for methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate?
The canonical SMILES for methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate is COC(=O)C(C)N(C(=O)OC(C)(C)C)c1ccccc1-c1ccccc1.
What is the InChIKey of methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate?
The InChIKey is XZZGNRFPOGOVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-15(19(23)25-5)22(20(24)26-21(2,3)4)18-14-10-9-13-17(18)16-11-7-6-8-12-16/h6-15H,1-5H3.
What are the key properties of methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate?
methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate has a molecular weight of 355.43 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate is sourced from PubChem (CID 141179475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).