3-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid

C12H24N2O3 — CID 113406989

IUPAC3-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid
SMILESCC(NC(C)C(C)C(=O)O)C(=O)NC(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-7(11(16)17)8(2)13-9(3)10(15)14-12(4,5)6/h7-9,13H,1-6H3,(H,14,15)(H,16,17)
InChIKeyVZZGLZMSMITLCT-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.99
Rot. Bonds5

About 3-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid

3-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid (PubChem CID 113406989) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid
PubChem CID113406989
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name3-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid
SMILESCC(NC(C)C(C)C(=O)O)C(=O)NC(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-7(11(16)17)8(2)13-9(3)10(15)14-12(4,5)6/h7-9,13H,1-6H3,(H,14,15)(H,16,17)
InChIKeyVZZGLZMSMITLCT-UHFFFAOYSA-N
XLogP0.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-(propan-2-ylamino)propanamide
CID 43086719
2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid
CID 65265565
2-methyl-3-(propan-2-ylamino)butanoic acid
CID 79391925
N-tert-butyl-2-(4-methylpentan-2-ylamino)propanamide
CID 43372165
N-tert-butyl-2-(1-cyclopropylethylamino)propanamide
CID 43401275
N-tert-butyl-2-[(2-methyl-1-phenylpropyl)amino]propanamide
CID 115574031
N-tert-butyl-2-[[(1R)-1-cyclopentylethyl]amino]propanamide
CID 81394701
N-tert-butyl-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanamide
CID 61246884
N-tert-butyl-2-(2,2-dimethylhydrazinyl)propanamide
CID 83013632
N-tert-butyl-2-methylpropanamide;ethane
CID 143588307
N-tert-butyl-2-(1-cyclohexylethylamino)propanamide
CID 62405402
N-tert-butyl-2-(heptan-3-ylamino)propanamide
CID 115714332

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid?
The IUPAC name of 3-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid (CID 113406989) is 3-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid?
The canonical SMILES for 3-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid is CC(NC(C)C(C)C(=O)O)C(=O)NC(C)(C)C.
What is the InChIKey of 3-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid?
The InChIKey is VZZGLZMSMITLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-7(11(16)17)8(2)13-9(3)10(15)14-12(4,5)6/h7-9,13H,1-6H3,(H,14,15)(H,16,17).
What are the key properties of 3-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid?
3-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 113406989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).