[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

C19H26N3O2S+ — CID 9052120

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@H]([NH2+]CC(=O)NC(=O)NC(C)(C)C)c2cccs2)cc1
InChIInChI=1S/C19H25N3O2S/c1-13-7-9-14(10-8-13)17(15-6-5-11-25-15)20-12-16(23)21-18(24)22-19(2,3)4/h5-11,17,20H,12H2,1-4H3,(H2,21,22,23,24)/p+1/t17-/m0/s1
InChIKeyXVEZYMROAIZYMK-KRWDZBQOSA-O
MW360.50 g/mol
LogP2.33
Rot. Bonds5

About [2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 9052120) has the molecular formula C19H26N3O2S+ and a molecular weight of 360.50 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID9052120
Molecular FormulaC19H26N3O2S+
Molecular Weight360.50 g/mol
Exact Mass360.17
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@H]([NH2+]CC(=O)NC(=O)NC(C)(C)C)c2cccs2)cc1
InChIInChI=1S/C19H25N3O2S/c1-13-7-9-14(10-8-13)17(15-6-5-11-25-15)20-12-16(23)21-18(24)22-19(2,3)4/h5-11,17,20H,12H2,1-4H3,(H2,21,22,23,24)/p+1/t17-/m0/s1
InChIKeyXVEZYMROAIZYMK-KRWDZBQOSA-O
XLogP2.33
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(methoxycarbonylamino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868231
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
benzhydryl-[2-(tert-butylcarbamoylamino)-2-oxoethyl]azanium
CID 8000618
[2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052012
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868342
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8867151
[2-(methylcarbamoylamino)-2-oxoethyl]-[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium
CID 9126198
[(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-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052172
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 9051787
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9051932

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (CID 9052120) is [2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is Cc1ccc([C@H]([NH2+]CC(=O)NC(=O)NC(C)(C)C)c2cccs2)cc1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is XVEZYMROAIZYMK-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H25N3O2S/c1-13-7-9-14(10-8-13)17(15-6-5-11-25-15)20-12-16(23)21-18(24)22-19(2,3)4/h5-11,17,20H,12H2,1-4H3,(H2,21,22,23,24)/p+1/t17-/m0/s1.
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 360.50 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 9052120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).