ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C17H25NO4 — CID 11098842

IUPACethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-5-21-15(19)11-12-18(16(20)22-17(2,3)4)13-14-9-7-6-8-10-14/h6-10H,5,11-13H2,1-4H3
InChIKeyMRVDEVIKFDVOMG-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.38
Rot. Bonds6

About ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 11098842) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID11098842
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-5-21-15(19)11-12-18(16(20)22-17(2,3)4)13-14-9-7-6-8-10-14/h6-10H,5,11-13H2,1-4H3
InChIKeyMRVDEVIKFDVOMG-UHFFFAOYSA-N
XLogP3.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 11098842) is ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is MRVDEVIKFDVOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-5-21-15(19)11-12-18(16(20)22-17(2,3)4)13-14-9-7-6-8-10-14/h6-10H,5,11-13H2,1-4H3.
What are the key properties of ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 307.39 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 11098842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).