[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium

C21H31N2OS+ — CID 9126343

IUPAC[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium
SMILESCC(C)Cc1ccc([C@H]([NH2+][C@H](C)C(=O)NC(C)C)c2cccs2)cc1
InChIInChI=1S/C21H30N2OS/c1-14(2)13-17-8-10-18(11-9-17)20(19-7-6-12-25-19)23-16(5)21(24)22-15(3)4/h6-12,14-16,20,23H,13H2,1-5H3,(H,22,24)/p+1/t16-,20+/m1/s1
InChIKeyJLAMPCZNGUJFLL-UZLBHIALSA-O
MW359.56 g/mol
LogP3.51
Rot. Bonds8

About [(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium

[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium (PubChem CID 9126343) has the molecular formula C21H31N2OS+ and a molecular weight of 359.56 g/mol. Its IUPAC name is [(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium.

Molecular Properties

Compound Name[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium
PubChem CID9126343
Molecular FormulaC21H31N2OS+
Molecular Weight359.56 g/mol
Exact Mass359.22
IUPAC Name[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium
SMILESCC(C)Cc1ccc([C@H]([NH2+][C@H](C)C(=O)NC(C)C)c2cccs2)cc1
InChIInChI=1S/C21H30N2OS/c1-14(2)13-17-8-10-18(11-9-17)20(19-7-6-12-25-19)23-16(5)21(24)22-15(3)4/h6-12,14-16,20,23H,13H2,1-5H3,(H,22,24)/p+1/t16-,20+/m1/s1
InChIKeyJLAMPCZNGUJFLL-UZLBHIALSA-O
XLogP3.51
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(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-(methylamino)-1-oxopropan-2-yl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136328
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769393
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769307
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769303
[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868453
[(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
[2-(methylcarbamoylamino)-2-oxoethyl]-[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium
CID 9126198
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]-[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium
CID 9126389
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867469
N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]thiophene-2-carboxamide
CID 8500551

Frequently Asked Questions

What is the IUPAC name of [(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium?
The IUPAC name of [(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium (CID 9126343) is [(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium.
What is the SMILES notation for [(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium?
The canonical SMILES for [(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium is CC(C)Cc1ccc([C@H]([NH2+][C@H](C)C(=O)NC(C)C)c2cccs2)cc1.
What is the InChIKey of [(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium?
The InChIKey is JLAMPCZNGUJFLL-UZLBHIALSA-O. The full InChI is InChI=1S/C21H30N2OS/c1-14(2)13-17-8-10-18(11-9-17)20(19-7-6-12-25-19)23-16(5)21(24)22-15(3)4/h6-12,14-16,20,23H,13H2,1-5H3,(H,22,24)/p+1/t16-,20+/m1/s1.
What are the key properties of [(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium?
[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium has a molecular weight of 359.56 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium is sourced from PubChem (CID 9126343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).