[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium

C18H31N2O+ — CID 9129711

IUPAC[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium
SMILESCNC(=O)[C@@H](C)[NH2+][C@H](c1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C18H30N2O/c1-12(2)16(20-13(3)17(21)19-7)14-8-10-15(11-9-14)18(4,5)6/h8-13,16,20H,1-7H3,(H,19,21)/p+1/t13-,16+/m1/s1
InChIKeyJBYIQIGLXIKBPK-CJNGLKHVSA-O
MW291.46 g/mol
LogP2.38
Rot. Bonds5

About [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium

[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium (PubChem CID 9129711) has the molecular formula C18H31N2O+ and a molecular weight of 291.46 g/mol. Its IUPAC name is [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium
PubChem CID9129711
Molecular FormulaC18H31N2O+
Molecular Weight291.46 g/mol
Exact Mass291.24
IUPAC Name[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium
SMILESCNC(=O)[C@@H](C)[NH2+][C@H](c1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C18H30N2O/c1-12(2)16(20-13(3)17(21)19-7)14-8-10-15(11-9-14)18(4,5)6/h8-13,16,20H,1-7H3,(H,19,21)/p+1/t13-,16+/m1/s1
InChIKeyJBYIQIGLXIKBPK-CJNGLKHVSA-O
XLogP2.38
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 9129750
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium
CID 9129610
[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium
CID 8996150
[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9129659
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium
CID 9129688
2-amino-2-(4-tert-butylphenyl)-N-methylacetamide
CID 83535922
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium
CID 8996028
2-(4-tert-butylanilino)-N-methylpropanamide
CID 43085951
(2S)-2-amino-N-[1-(4-tert-butylphenyl)ethyl]-3-methylbutanamide
CID 61155319
(2R)-2-amino-N-[1-(4-tert-butylphenyl)ethyl]-3,3-dimethylbutanamide
CID 103928603
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-2-methyl-1-(4-propylphenyl)propyl]azanium
CID 8970393
2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide
CID 107903587

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium (CID 9129711) is [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium is CNC(=O)[C@@H](C)[NH2+][C@H](c1ccc(C(C)(C)C)cc1)C(C)C.
What is the InChIKey of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is JBYIQIGLXIKBPK-CJNGLKHVSA-O. The full InChI is InChI=1S/C18H30N2O/c1-12(2)16(20-13(3)17(21)19-7)14-8-10-15(11-9-14)18(4,5)6/h8-13,16,20H,1-7H3,(H,19,21)/p+1/t13-,16+/m1/s1.
What are the key properties of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium?
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 291.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9129711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).