[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid

C18H28N2O3 — CID 53427567

IUPAC[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)CC(C(=O)NCc1ccccc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-13(2)11-15(20(17(22)23)18(3,4)5)16(21)19-12-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3,(H,19,21)(H,22,23)
InChIKeyCIQMCAYITWMJAC-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.50
Rot. Bonds6

About [1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid

[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid (PubChem CID 53427567) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is [1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid
PubChem CID53427567
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)CC(C(=O)NCc1ccccc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-13(2)11-15(20(17(22)23)18(3,4)5)16(21)19-12-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3,(H,19,21)(H,22,23)
InChIKeyCIQMCAYITWMJAC-UHFFFAOYSA-N
XLogP3.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-1-(benzylamino)-3-(difluoromethoxy)-1-oxopropan-2-yl]-tert-butylcarbamic acid
CID 23648565
tert-butyl-[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 68573466
(2S)-2-[acetyl(tert-butyl)amino]-N-benzylpropanamide
CID 70458040
(2S)-N-benzyl-2-hydroxy-4-methylpentanamide
CID 10822877
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689
tert-butyl-[(2R)-4-methyl-1-oxo-1-(4-pyridin-4-ylanilino)pentan-2-yl]carbamic acid
CID 121363360
N-benzyl-2-methylpropanamide;methane
CID 160760567
tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 67430309
N-benzyl-2-(dibenzylamino)-3-hydroxypropanamide
CID 71091237
(2R)-N-benzyl-2-hydroxy-5-methyl-3-(methylamino)hexanamide
CID 142265085
(3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 10523588
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 54209319

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid (CID 53427567) is [1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid is CC(C)CC(C(=O)NCc1ccccc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of [1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid?
The InChIKey is CIQMCAYITWMJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13(2)11-15(20(17(22)23)18(3,4)5)16(21)19-12-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3,(H,19,21)(H,22,23).
What are the key properties of [1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid?
[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid has a molecular weight of 320.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 53427567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).