tert-butyl 3-amino-4-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-4-oxobutanoate

C25H36N2O5 — CID 138469527

IUPACtert-butyl 3-amino-4-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-4-oxobutanoate
SMILESCCOC(CN(Cc1ccc2ccccc2c1)C(=O)C(N)CC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C25H36N2O5/c1-6-30-23(31-7-2)17-27(24(29)21(26)15-22(28)32-25(3,4)5)16-18-12-13-19-10-8-9-11-20(19)14-18/h8-14,21,23H,6-7,15-17,26H2,1-5H3
InChIKeyPGPGTDSLTZZLRG-UHFFFAOYSA-N
MW444.57 g/mol
LogP3.63
Rot. Bonds11

About tert-butyl 3-amino-4-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-4-oxobutanoate

tert-butyl 3-amino-4-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-4-oxobutanoate (PubChem CID 138469527) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is tert-butyl 3-amino-4-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-4-oxobutanoate
PubChem CID138469527
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Nametert-butyl 3-amino-4-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-4-oxobutanoate
SMILESCCOC(CN(Cc1ccc2ccccc2c1)C(=O)C(N)CC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C25H36N2O5/c1-6-30-23(31-7-2)17-27(24(29)21(26)15-22(28)32-25(3,4)5)16-18-12-13-19-10-8-9-11-20(19)14-18/h8-14,21,23H,6-7,15-17,26H2,1-5H3
InChIKeyPGPGTDSLTZZLRG-UHFFFAOYSA-N
XLogP3.63
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(naphthalen-2-ylmethyl)propanamide
CID 138469467
tert-butyl (3S)-3-amino-4-naphthalen-2-ylbutanoate
CID 166000692
9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 138469493
(2S)-2-amino-N-(2,2-diethoxyethyl)-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 163240345
tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 139757414
N-methyl-2-[(2-methylpropan-2-yl)oxy]-N-(naphthalen-2-ylmethyl)acetamide
CID 115950185
2-amino-N,4-dimethyl-N-(naphthalen-2-ylmethyl)pentanamide
CID 60938303
tert-butyl N-[ethylcarbamoyl(naphthalen-2-ylmethyl)amino]carbamate
CID 59015897
tert-butyl 5-naphthalen-2-yl-4-oxopentanoate
CID 58498117
tert-butyl 3,3-diethoxypropanoate
CID 13066056
tert-butyl N-[(2R)-1-(diethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 11624892
tert-butyl N-carbamoyl-N-(2-naphthalen-2-ylethyl)carbamate
CID 142626450

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 3-amino-4-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-4-oxobutanoate (CID 138469527) is tert-butyl 3-amino-4-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 3-amino-4-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 3-amino-4-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-4-oxobutanoate is CCOC(CN(Cc1ccc2ccccc2c1)C(=O)C(N)CC(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl 3-amino-4-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-4-oxobutanoate?
The InChIKey is PGPGTDSLTZZLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-6-30-23(31-7-2)17-27(24(29)21(26)15-22(28)32-25(3,4)5)16-18-12-13-19-10-8-9-11-20(19)14-18/h8-14,21,23H,6-7,15-17,26H2,1-5H3.
What are the key properties of tert-butyl 3-amino-4-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-4-oxobutanoate?
tert-butyl 3-amino-4-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-4-oxobutanoate has a molecular weight of 444.57 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 138469527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).