tert-butyl 2-[(dibenzylamino)methyl]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propanoate

C30H44N2O4 — CID 139720878

IUPACtert-butyl 2-[(dibenzylamino)methyl]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCCNCC(CN(Cc1ccccc1)Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H44N2O4/c1-29(2,3)35-27(33)18-13-19-31-20-26(28(34)36-30(4,5)6)23-32(21-24-14-9-7-10-15-24)22-25-16-11-8-12-17-25/h7-12,14-17,26,31H,13,18-23H2,1-6H3
InChIKeyAULQLNOAGBYELO-UHFFFAOYSA-N
MW496.69 g/mol
LogP5.36
Rot. Bonds13

About tert-butyl 2-[(dibenzylamino)methyl]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propanoate

tert-butyl 2-[(dibenzylamino)methyl]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propanoate (PubChem CID 139720878) has the molecular formula C30H44N2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is tert-butyl 2-[(dibenzylamino)methyl]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(dibenzylamino)methyl]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propanoate
PubChem CID139720878
Molecular FormulaC30H44N2O4
Molecular Weight496.69 g/mol
Exact Mass496.33
IUPAC Nametert-butyl 2-[(dibenzylamino)methyl]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCCNCC(CN(Cc1ccccc1)Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H44N2O4/c1-29(2,3)35-27(33)18-13-19-31-20-26(28(34)36-30(4,5)6)23-32(21-24-14-9-7-10-15-24)22-25-16-11-8-12-17-25/h7-12,14-17,26,31H,13,18-23H2,1-6H3
InChIKeyAULQLNOAGBYELO-UHFFFAOYSA-N
XLogP5.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(dibenzylamino)methyl]-3-(3-hydroxypropylamino)propanoate
CID 139720837
tert-butyl 2-[3-[benzyl(methyl)amino]propylamino]acetate
CID 60680973
tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate
CID 10927048
tert-butyl 3-(benzylamino)propanoate
CID 10776134
tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate
CID 171748821
tert-butyl 2-benzyl-3-(carbamothioylamino)propanoate;tert-butyl 3-[benzyl(carbamothioyl)amino]propanoate
CID 167654556
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
tert-butyl 3-[benzyl(propan-2-yl)amino]propanoate
CID 115590839
tert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate
CID 102165684
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid
CID 139720772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(dibenzylamino)methyl]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propanoate?
The IUPAC name of tert-butyl 2-[(dibenzylamino)methyl]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propanoate (CID 139720878) is tert-butyl 2-[(dibenzylamino)methyl]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[(dibenzylamino)methyl]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-[(dibenzylamino)methyl]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propanoate is CC(C)(C)OC(=O)CCCNCC(CN(Cc1ccccc1)Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(dibenzylamino)methyl]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propanoate?
The InChIKey is AULQLNOAGBYELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O4/c1-29(2,3)35-27(33)18-13-19-31-20-26(28(34)36-30(4,5)6)23-32(21-24-14-9-7-10-15-24)22-25-16-11-8-12-17-25/h7-12,14-17,26,31H,13,18-23H2,1-6H3.
What are the key properties of tert-butyl 2-[(dibenzylamino)methyl]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propanoate?
tert-butyl 2-[(dibenzylamino)methyl]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propanoate has a molecular weight of 496.69 g/mol, XLogP of 5.36, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(dibenzylamino)methyl]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propanoate is sourced from PubChem (CID 139720878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).