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

C20H33N2O+ — CID 9129610

IUPAC[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium
SMILESCC(C)[C@H]([NH2+][C@H](C)C(=O)NC1CC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H32N2O/c1-13(2)18(21-14(3)19(23)22-17-11-12-17)15-7-9-16(10-8-15)20(4,5)6/h7-10,13-14,17-18,21H,11-12H2,1-6H3,(H,22,23)/p+1/t14-,18+/m1/s1
InChIKeyPXLVWYZPMFQHFS-KDOFPFPSSA-O
MW317.50 g/mol
LogP2.91
Rot. Bonds6

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

[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium (PubChem CID 9129610) has the molecular formula C20H33N2O+ and a molecular weight of 317.50 g/mol. Its IUPAC name is [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium
PubChem CID9129610
Molecular FormulaC20H33N2O+
Molecular Weight317.50 g/mol
Exact Mass317.26
IUPAC Name[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium
SMILESCC(C)[C@H]([NH2+][C@H](C)C(=O)NC1CC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H32N2O/c1-13(2)18(21-14(3)19(23)22-17-11-12-17)15-7-9-16(10-8-15)20(4,5)6/h7-10,13-14,17-18,21H,11-12H2,1-6H3,(H,22,23)/p+1/t14-,18+/m1/s1
InChIKeyPXLVWYZPMFQHFS-KDOFPFPSSA-O
XLogP2.91
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

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Related Compounds

[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium
CID 9129711
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 9129750
(2R)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-cyclopropylpropanamide
CID 9129614
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8923718
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium
CID 9129688
[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9129659
2-[1-(4-tert-butylphenyl)ethylamino]-N-cyclopropylacetamide
CID 43568343
4-tert-butyl-N-[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9208945
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8640171
[(1R)-1-(4-bromophenyl)propyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium
CID 8643319
4-tert-butyl-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2094670
[(1R)-1-(4-chlorophenyl)ethyl]-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]azanium
CID 8635750

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium (CID 9129610) is [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium is CC(C)[C@H]([NH2+][C@H](C)C(=O)NC1CC1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is PXLVWYZPMFQHFS-KDOFPFPSSA-O. The full InChI is InChI=1S/C20H32N2O/c1-13(2)18(21-14(3)19(23)22-17-11-12-17)15-7-9-16(10-8-15)20(4,5)6/h7-10,13-14,17-18,21H,11-12H2,1-6H3,(H,22,23)/p+1/t14-,18+/m1/s1.
What are the key properties of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium?
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 317.50 g/mol, XLogP of 2.91, 6 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-(cyclopropylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9129610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).