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

C19H33N2O+ — CID 9129750

IUPAC[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
SMILESCCNC(=O)[C@H](C)[NH2+][C@H](c1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C19H32N2O/c1-8-20-18(22)14(4)21-17(13(2)3)15-9-11-16(12-10-15)19(5,6)7/h9-14,17,21H,8H2,1-7H3,(H,20,22)/p+1/t14-,17-/m0/s1
InChIKeySJFLATMFDZKJAN-YOEHRIQHSA-O
MW305.49 g/mol
LogP2.77
Rot. Bonds6

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

[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium (PubChem CID 9129750) has the molecular formula C19H33N2O+ and a molecular weight of 305.49 g/mol. Its IUPAC name is [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
PubChem CID9129750
Molecular FormulaC19H33N2O+
Molecular Weight305.49 g/mol
Exact Mass305.26
IUPAC Name[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
SMILESCCNC(=O)[C@H](C)[NH2+][C@H](c1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C19H32N2O/c1-8-20-18(22)14(4)21-17(13(2)3)15-9-11-16(12-10-15)19(5,6)7/h9-14,17,21H,8H2,1-7H3,(H,20,22)/p+1/t14-,17-/m0/s1
InChIKeySJFLATMFDZKJAN-YOEHRIQHSA-O
XLogP2.77
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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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]-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium
CID 9129610
[(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-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]azanium
CID 9129818
4-tert-butyl-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 8750199
(2R)-2-(4-tert-butylphenoxy)-N-ethylpropanamide
CID 94033716
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-2-methyl-1-(4-propylphenyl)propyl]azanium
CID 8970393
[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium
CID 8996150
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium
CID 8834176
[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8640864
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethylurea
CID 111422305

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium (CID 9129750) is [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium is CCNC(=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]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is SJFLATMFDZKJAN-YOEHRIQHSA-O. The full InChI is InChI=1S/C19H32N2O/c1-8-20-18(22)14(4)21-17(13(2)3)15-9-11-16(12-10-15)19(5,6)7/h9-14,17,21H,8H2,1-7H3,(H,20,22)/p+1/t14-,17-/m0/s1.
What are the key properties of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium?
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 305.49 g/mol, XLogP of 2.77, 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]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9129750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).