methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C17H25NO4 — CID 130004179

IUPACmethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCOC(=O)CC(C)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-13(11-15(19)21-5)18(16(20)22-17(2,3)4)12-14-9-7-6-8-10-14/h6-10,13H,11-12H2,1-5H3
InChIKeyQZMBRRFXHYBFSR-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.38
Rot. Bonds5

About methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 130004179) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID130004179
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namemethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCOC(=O)CC(C)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-13(11-15(19)21-5)18(16(20)22-17(2,3)4)12-14-9-7-6-8-10-14/h6-10,13H,11-12H2,1-5H3
InChIKeyQZMBRRFXHYBFSR-UHFFFAOYSA-N
XLogP3.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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 methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 130004179) is methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is COC(=O)CC(C)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is QZMBRRFXHYBFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-13(11-15(19)21-5)18(16(20)22-17(2,3)4)12-14-9-7-6-8-10-14/h6-10,13H,11-12H2,1-5H3.
What are the key properties of methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 307.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 130004179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).