[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium

C23H32N3O2+ — CID 9129688

IUPAC[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium
SMILESCC(C)[C@H]([NH2+][C@@H](C(=O)NC(N)=O)c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H31N3O2/c1-15(2)19(17-11-13-18(14-12-17)23(3,4)5)25-20(21(27)26-22(24)28)16-9-7-6-8-10-16/h6-15,19-20,25H,1-5H3,(H3,24,26,27,28)/p+1/t19-,20+/m0/s1
InChIKeyHEJAPZOENQMRML-VQTJNVASSA-O
MW382.53 g/mol
LogP3.18
Rot. Bonds6

About [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium

[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium (PubChem CID 9129688) has the molecular formula C23H32N3O2+ and a molecular weight of 382.53 g/mol. Its IUPAC name is [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium
PubChem CID9129688
Molecular FormulaC23H32N3O2+
Molecular Weight382.53 g/mol
Exact Mass382.25
IUPAC Name[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium
SMILESCC(C)[C@H]([NH2+][C@@H](C(=O)NC(N)=O)c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H31N3O2/c1-15(2)19(17-11-13-18(14-12-17)23(3,4)5)25-20(21(27)26-22(24)28)16-9-7-6-8-10-16/h6-15,19-20,25H,1-5H3,(H3,24,26,27,28)/p+1/t19-,20+/m0/s1
InChIKeyHEJAPZOENQMRML-VQTJNVASSA-O
XLogP3.18
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]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
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium
CID 9129610
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium
CID 8992353
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8923718
[(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl]-[(1R)-1-(3-chlorophenyl)ethyl]azanium
CID 8599214
(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide
CID 9129644
[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9129659
3-amino-N-carbamoyl-2-methyl-3-phenylpropanamide
CID 80552689
[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769465
[(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
CID 8774439
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]azanium
CID 9129569

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium?
The IUPAC name of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium (CID 9129688) is [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium?
The canonical SMILES for [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium is CC(C)[C@H]([NH2+][C@@H](C(=O)NC(N)=O)c1ccccc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium?
The InChIKey is HEJAPZOENQMRML-VQTJNVASSA-O. The full InChI is InChI=1S/C23H31N3O2/c1-15(2)19(17-11-13-18(14-12-17)23(3,4)5)25-20(21(27)26-22(24)28)16-9-7-6-8-10-16/h6-15,19-20,25H,1-5H3,(H3,24,26,27,28)/p+1/t19-,20+/m0/s1.
What are the key properties of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium?
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium has a molecular weight of 382.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium is sourced from PubChem (CID 9129688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).