tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate

C20H32N2O3 — CID 86956665

IUPACtert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate
SMILESCCC(C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C20H32N2O3/c1-7-16(15-11-9-8-10-12-15)18(23)21-13-17(14(2)3)22-19(24)25-20(4,5)6/h8-12,14,16-17H,7,13H2,1-6H3,(H,21,23)(H,22,24)
InChIKeyDARWKQQLTHDNNV-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.85
Rot. Bonds7

About tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate

tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate (PubChem CID 86956665) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate
PubChem CID86956665
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate
SMILESCCC(C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C20H32N2O3/c1-7-16(15-11-9-8-10-12-15)18(23)21-13-17(14(2)3)22-19(24)25-20(4,5)6/h8-12,14,16-17H,7,13H2,1-6H3,(H,21,23)(H,22,24)
InChIKeyDARWKQQLTHDNNV-UHFFFAOYSA-N
XLogP3.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate
CID 86956632
tert-butyl N-[(2R)-3-methyl-1-[(2-phenylacetyl)amino]butan-2-yl]carbamate
CID 86611436
tert-butyl N-[2-(2-methylpentan-3-ylamino)-2-oxo-1-phenylethyl]carbamate
CID 143420982
tert-butyl N-[3-methyl-1-[1-(3-methylphenyl)ethylamino]butan-2-yl]carbamate
CID 103711119
tert-butyl N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]carbamate
CID 110406811
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
benzyl N-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 77305270
tert-butyl N-[3-(methoxyamino)-3-oxo-2-phenylpropyl]carbamate
CID 57222453
tert-butyl N-[(2S,3S)-1-(benzylamino)-3-methylpentan-2-yl]carbamate
CID 142634434
tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101201490

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate (CID 86956665) is tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate is CCC(C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate?
The InChIKey is DARWKQQLTHDNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-7-16(15-11-9-8-10-12-15)18(23)21-13-17(14(2)3)22-19(24)25-20(4,5)6/h8-12,14,16-17H,7,13H2,1-6H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate?
tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate has a molecular weight of 348.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate is sourced from PubChem (CID 86956665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).