methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate

C16H22N2O5 — CID 139612587

IUPACmethyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H22N2O5/c1-16(2,3)23-15(21)18(4)10-13(19)17-12-8-6-11(7-9-12)14(20)22-5/h6-9H,10H2,1-5H3,(H,17,19)
InChIKeyOZFIBILEHHUUBU-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.28
Rot. Bonds4

About methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate

methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate (PubChem CID 139612587) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate
PubChem CID139612587
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namemethyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H22N2O5/c1-16(2,3)23-15(21)18(4)10-13(19)17-12-8-6-11(7-9-12)14(20)22-5/h6-9H,10H2,1-5H3,(H,17,19)
InChIKeyOZFIBILEHHUUBU-UHFFFAOYSA-N
XLogP2.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]benzoate
CID 112603565
methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 30464552
tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 9374645
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-methylcarbamate;toluene
CID 156652823
methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883
methyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate
CID 23265923
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
methyl 4-[(2-sulfanylacetyl)amino]benzoate
CID 59707367
methyl 4-[[2-(N-ethylanilino)acetyl]amino]benzoate
CID 19661893
methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
CID 9082993
methyl 4-[[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetyl]amino]benzoate
CID 110437454

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate (CID 139612587) is methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate?
The InChIKey is OZFIBILEHHUUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-16(2,3)23-15(21)18(4)10-13(19)17-12-8-6-11(7-9-12)14(20)22-5/h6-9H,10H2,1-5H3,(H,17,19).
What are the key properties of methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate?
methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate has a molecular weight of 322.36 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate is sourced from PubChem (CID 139612587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).