[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium

C21H29N2OS+ — CID 8996686

IUPAC[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium
SMILESCC[C@H](C)c1ccc([C@@H]([NH2+][C@@H](C)C(=O)NC2CC2)c2cccs2)cc1
InChIInChI=1S/C21H28N2OS/c1-4-14(2)16-7-9-17(10-8-16)20(19-6-5-13-25-19)22-15(3)21(24)23-18-11-12-18/h5-10,13-15,18,20,22H,4,11-12H2,1-3H3,(H,23,24)/p+1/t14-,15-,20+/m0/s1
InChIKeyNLGSSDYVJQWKOF-AUSJPIAWSA-O
MW357.54 g/mol
LogP3.58
Rot. Bonds8

About [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium

[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium (PubChem CID 8996686) has the molecular formula C21H29N2OS+ and a molecular weight of 357.54 g/mol. Its IUPAC name is [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium
PubChem CID8996686
Molecular FormulaC21H29N2OS+
Molecular Weight357.54 g/mol
Exact Mass357.20
IUPAC Name[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium
SMILESCC[C@H](C)c1ccc([C@@H]([NH2+][C@@H](C)C(=O)NC2CC2)c2cccs2)cc1
InChIInChI=1S/C21H28N2OS/c1-4-14(2)16-7-9-17(10-8-16)20(19-6-5-13-25-19)22-15(3)21(24)23-18-11-12-18/h5-10,13-15,18,20,22H,4,11-12H2,1-3H3,(H,23,24)/p+1/t14-,15-,20+/m0/s1
InChIKeyNLGSSDYVJQWKOF-AUSJPIAWSA-O
XLogP3.58
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769303
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769307
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867607
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136258
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136254
[(R)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium
CID 8996836
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863202
[(2S)-1-amino-1-oxopropan-2-yl]-[(R)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]azanium
CID 8996708
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052405
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052568
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769393
[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136328

Frequently Asked Questions

What is the IUPAC name of [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium (CID 8996686) is [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium is CC[C@H](C)c1ccc([C@@H]([NH2+][C@@H](C)C(=O)NC2CC2)c2cccs2)cc1.
What is the InChIKey of [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is NLGSSDYVJQWKOF-AUSJPIAWSA-O. The full InChI is InChI=1S/C21H28N2OS/c1-4-14(2)16-7-9-17(10-8-16)20(19-6-5-13-25-19)22-15(3)21(24)23-18-11-12-18/h5-10,13-15,18,20,22H,4,11-12H2,1-3H3,(H,23,24)/p+1/t14-,15-,20+/m0/s1.
What are the key properties of [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium?
[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 357.54 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 8996686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).