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

C15H21NO5 — CID 102366899

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
SMILESCOC(=O)[C@H](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)/t12-/m0/s1
InChIKeyKPICFSQUOUWSFY-LBPRGKRZSA-N
MW295.33 g/mol
LogP2.13
Rot. Bonds5

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

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate (PubChem CID 102366899) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
PubChem CID102366899
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
SMILESCOC(=O)[C@H](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)/t12-/m0/s1
InChIKeyKPICFSQUOUWSFY-LBPRGKRZSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate (CID 102366899) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate is COC(=O)[C@H](COc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate?
The InChIKey is KPICFSQUOUWSFY-LBPRGKRZSA-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)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate?
methyl (2S)-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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate is sourced from PubChem (CID 102366899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).