tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate

C22H27N3O4 — CID 18348128

IUPACtert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NCc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)29-21(28)25-18(19(26)23-14-16-10-6-4-7-11-16)20(27)24-15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyIYFMAXAHYMHIRF-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.51
Rot. Bonds7

About tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate

tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate (PubChem CID 18348128) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
PubChem CID18348128
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nametert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NCc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)29-21(28)25-18(19(26)23-14-16-10-6-4-7-11-16)20(27)24-15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyIYFMAXAHYMHIRF-UHFFFAOYSA-N
XLogP2.51
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
CID 167024032
[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11762567
tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate
CID 10834164
tert-butyl N-[(2S)-1-(benzylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamate
CID 118389568
tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate
CID 142973690
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
[2-(benzylamino)-2-oxo-1-phenylethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 122606960
tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 139979293
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59611140

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate (CID 18348128) is tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C(=O)NCc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate?
The InChIKey is IYFMAXAHYMHIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-22(2,3)29-21(28)25-18(19(26)23-14-16-10-6-4-7-11-16)20(27)24-15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,23,26)(H,24,27)(H,25,28).
What are the key properties of tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate?
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate is sourced from PubChem (CID 18348128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).