methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate

C15H21NO5 — CID 118862902

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
SMILESCOC(=O)C(COc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-14(18)16-12(13(17)19-4)10-20-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,16,18)
InChIKeyKPICFSQUOUWSFY-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.13
Rot. Bonds5

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate (PubChem CID 118862902) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
PubChem CID118862902
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
SMILESCOC(=O)C(COc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-14(18)16-12(13(17)19-4)10-20-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,16,18)
InChIKeyKPICFSQUOUWSFY-UHFFFAOYSA-N
XLogP2.13
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-yloxypropanoate
CID 118862766
methyl 3-(3-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862695
tert-butyl N-[(2R)-1-phenoxypropan-2-yl]carbamate
CID 10586857
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 174441374
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenoxypentanoic acid
CID 10086647
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,6-trimethylphenoxy)propanoate
CID 58592000
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate (CID 118862902) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate is COC(=O)C(COc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate?
The InChIKey is KPICFSQUOUWSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2,3)21-14(18)16-12(13(17)19-4)10-20-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,16,18).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate has a molecular weight of 295.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate is sourced from PubChem (CID 118862902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).