tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate

C30H40N2O4 — CID 22026217

IUPACtert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCc1c2ccccc2c(CNCCC(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C30H40N2O4/c1-29(2,3)35-27(33)15-17-31-19-25-21-11-7-9-13-23(21)26(24-14-10-8-12-22(24)25)20-32-18-16-28(34)36-30(4,5)6/h7-14,31-32H,15-20H2,1-6H3
InChIKeyOVGSAMHLIFJBCO-UHFFFAOYSA-N
MW492.66 g/mol
LogP5.64
Rot. Bonds10

About tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate

tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate (PubChem CID 22026217) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate
PubChem CID22026217
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Nametert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCc1c2ccccc2c(CNCCC(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C30H40N2O4/c1-29(2,3)35-27(33)15-17-31-19-25-21-11-7-9-13-23(21)26(24-14-10-8-12-22(24)25)20-32-18-16-28(34)36-30(4,5)6/h7-14,31-32H,15-20H2,1-6H3
InChIKeyOVGSAMHLIFJBCO-UHFFFAOYSA-N
XLogP5.64
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal
CID 143686145
tert-butyl 3-(benzylamino)propanoate
CID 10776134
tert-butyl 3-(2-phenylsulfanylethylamino)propanoate
CID 103240872
tert-butyl 3-(2-fluoroanilino)propanoate
CID 19023587
tert-butyl 3-(2-methoxyanilino)propanoate
CID 103231727
tert-butyl 3-(quinolin-8-ylmethylamino)propanoate
CID 103700021
tert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate
CID 91127597
tert-butyl 3-[(3-ethylthiophen-2-yl)methylamino]propanoate
CID 103259361
tert-butyl 3-[(2-phenylcyclopropyl)amino]propanoate
CID 103244657
tert-butyl 3-(naphthalen-1-ylsulfonylamino)propanoate
CID 3667575
tert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate
CID 106261776
tert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate
CID 87981440

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate?
The IUPAC name of tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate (CID 22026217) is tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate is CC(C)(C)OC(=O)CCNCc1c2ccccc2c(CNCCC(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate?
The InChIKey is OVGSAMHLIFJBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-29(2,3)35-27(33)15-17-31-19-25-21-11-7-9-13-23(21)26(24-14-10-8-12-22(24)25)20-32-18-16-28(34)36-30(4,5)6/h7-14,31-32H,15-20H2,1-6H3.
What are the key properties of tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate?
tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate has a molecular weight of 492.66 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate is sourced from PubChem (CID 22026217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).