[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium

C23H27N2OS+ — CID 8862202

IUPAC[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESC[C@@H](CCc1ccccc1)NC(=O)C[NH2+][C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C23H26N2OS/c1-18(14-15-19-9-4-2-5-10-19)25-22(26)17-24-23(21-13-8-16-27-21)20-11-6-3-7-12-20/h2-13,16,18,23-24H,14-15,17H2,1H3,(H,25,26)/p+1/t18-,23-/m0/s1
InChIKeyCWOIUGQASIAFDS-MBSDFSHPSA-O
MW379.55 g/mol
LogP3.54
Rot. Bonds9

About [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 8862202) has the molecular formula C23H27N2OS+ and a molecular weight of 379.55 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID8862202
Molecular FormulaC23H27N2OS+
Molecular Weight379.55 g/mol
Exact Mass379.18
IUPAC Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESC[C@@H](CCc1ccccc1)NC(=O)C[NH2+][C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C23H26N2OS/c1-18(14-15-19-9-4-2-5-10-19)25-22(26)17-24-23(21-13-8-16-27-21)20-11-6-3-7-12-20/h2-13,16,18,23-24H,14-15,17H2,1H3,(H,25,26)/p+1/t18-,23-/m0/s1
InChIKeyCWOIUGQASIAFDS-MBSDFSHPSA-O
XLogP3.54
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium with MolForge

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Related Compounds

[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862238
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866542
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863996
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8864004
N-[(2R)-4-phenylbutan-2-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8862218
N-[(2S)-4-phenylbutan-2-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8862203
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8867151
[2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051415
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862534
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865900
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
[2-(3-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862498

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium (CID 8862202) is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium is C[C@@H](CCc1ccccc1)NC(=O)C[NH2+][C@@H](c1ccccc1)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is CWOIUGQASIAFDS-MBSDFSHPSA-O. The full InChI is InChI=1S/C23H26N2OS/c1-18(14-15-19-9-4-2-5-10-19)25-22(26)17-24-23(21-13-8-16-27-21)20-11-6-3-7-12-20/h2-13,16,18,23-24H,14-15,17H2,1H3,(H,25,26)/p+1/t18-,23-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 379.55 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 8862202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).