ethyl 2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C18H27N3O5 — CID 57201829

IUPACethyl 2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccc(CNC(N)=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O5/c1-5-25-15(22)12-21(17(24)26-18(2,3)4)11-14-8-6-13(7-9-14)10-20-16(19)23/h6-9H,5,10-12H2,1-4H3,(H3,19,20,23)
InChIKeyLJFRTVFSVNZKDO-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.16
Rot. Bonds7

About ethyl 2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

ethyl 2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 57201829) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl 2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID57201829
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Nameethyl 2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccc(CNC(N)=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O5/c1-5-25-15(22)12-21(17(24)26-18(2,3)4)11-14-8-6-13(7-9-14)10-20-16(19)23/h6-9H,5,10-12H2,1-4H3,(H3,19,20,23)
InChIKeyLJFRTVFSVNZKDO-UHFFFAOYSA-N
XLogP2.16
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 57201829) is ethyl 2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CCOC(=O)CN(Cc1ccc(CNC(N)=O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is LJFRTVFSVNZKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-5-25-15(22)12-21(17(24)26-18(2,3)4)11-14-8-6-13(7-9-14)10-20-16(19)23/h6-9H,5,10-12H2,1-4H3,(H3,19,20,23).
What are the key properties of ethyl 2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
ethyl 2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 365.43 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 57201829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).