tert-butyl-[3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]azaniumyl]acetyl]amino]propyl]azanium

C20H31N3OS+2 — CID 8865704

IUPACtert-butyl-[3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]azaniumyl]acetyl]amino]propyl]azanium
SMILESCC(C)(C)[NH2+]CCCNC(=O)C[NH2+][C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C20H29N3OS/c1-20(2,3)23-13-8-12-21-18(24)15-22-19(17-11-7-14-25-17)16-9-5-4-6-10-16/h4-7,9-11,14,19,22-23H,8,12-13,15H2,1-3H3,(H,21,24)/p+2/t19-/m0/s1
InChIKeyQCYHIESJHYJLLP-IBGZPJMESA-P
MW361.56 g/mol
LogP1.27
Rot. Bonds9

About tert-butyl-[3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]azaniumyl]acetyl]amino]propyl]azanium

tert-butyl-[3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]azaniumyl]acetyl]amino]propyl]azanium (PubChem CID 8865704) has the molecular formula C20H31N3OS+2 and a molecular weight of 361.56 g/mol. Its IUPAC name is tert-butyl-[3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]azaniumyl]acetyl]amino]propyl]azanium.

Molecular Properties

Compound Nametert-butyl-[3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]azaniumyl]acetyl]amino]propyl]azanium
PubChem CID8865704
Molecular FormulaC20H31N3OS+2
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Nametert-butyl-[3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]azaniumyl]acetyl]amino]propyl]azanium
SMILESCC(C)(C)[NH2+]CCCNC(=O)C[NH2+][C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C20H29N3OS/c1-20(2,3)23-13-8-12-21-18(24)15-22-19(17-11-7-14-25-17)16-9-5-4-6-10-16/h4-7,9-11,14,19,22-23H,8,12-13,15H2,1-3H3,(H,21,24)/p+2/t19-/m0/s1
InChIKeyQCYHIESJHYJLLP-IBGZPJMESA-P
XLogP1.27
TPSA62.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865511
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865900
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862534
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8867151
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866542
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8864787
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050445
[2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051415
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8869201
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8869195
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862238
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862202

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]azaniumyl]acetyl]amino]propyl]azanium?
The IUPAC name of tert-butyl-[3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]azaniumyl]acetyl]amino]propyl]azanium (CID 8865704) is tert-butyl-[3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]azaniumyl]acetyl]amino]propyl]azanium.
What is the SMILES notation for tert-butyl-[3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]azaniumyl]acetyl]amino]propyl]azanium?
The canonical SMILES for tert-butyl-[3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]azaniumyl]acetyl]amino]propyl]azanium is CC(C)(C)[NH2+]CCCNC(=O)C[NH2+][C@@H](c1ccccc1)c1cccs1.
What is the InChIKey of tert-butyl-[3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]azaniumyl]acetyl]amino]propyl]azanium?
The InChIKey is QCYHIESJHYJLLP-IBGZPJMESA-P. The full InChI is InChI=1S/C20H29N3OS/c1-20(2,3)23-13-8-12-21-18(24)15-22-19(17-11-7-14-25-17)16-9-5-4-6-10-16/h4-7,9-11,14,19,22-23H,8,12-13,15H2,1-3H3,(H,21,24)/p+2/t19-/m0/s1.
What are the key properties of tert-butyl-[3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]azaniumyl]acetyl]amino]propyl]azanium?
tert-butyl-[3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]azaniumyl]acetyl]amino]propyl]azanium has a molecular weight of 361.56 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]azaniumyl]acetyl]amino]propyl]azanium is sourced from PubChem (CID 8865704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).