[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate

C21H24N2O4S — CID 55541537

IUPAC[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate
SMILESO=C(COC(=O)CCCNC(=O)c1ccsc1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C21H24N2O4S/c24-18(23-15-21(9-10-21)17-5-2-1-3-6-17)13-27-19(25)7-4-11-22-20(26)16-8-12-28-14-16/h1-3,5-6,8,12,14H,4,7,9-11,13,15H2,(H,22,26)(H,23,24)
InChIKeyYTZKFIWKQMWSBK-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.65
Rot. Bonds10

About [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate

[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate (PubChem CID 55541537) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate.

Molecular Properties

Compound Name[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate
PubChem CID55541537
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate
SMILESO=C(COC(=O)CCCNC(=O)c1ccsc1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C21H24N2O4S/c24-18(23-15-21(9-10-21)17-5-2-1-3-6-17)13-27-19(25)7-4-11-22-20(26)16-8-12-28-14-16/h1-3,5-6,8,12,14H,4,7,9-11,13,15H2,(H,22,26)(H,23,24)
InChIKeyYTZKFIWKQMWSBK-UHFFFAOYSA-N
XLogP2.65
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-oxo-4-[(1-phenylcyclobutyl)methylamino]butyl]benzamide
CID 51316447
4-chloro-N-[4-oxo-4-[(1-phenylcyclopropyl)methylamino]butyl]benzamide
CID 42145645
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(thiophene-3-carbonylamino)butanoate
CID 46816846
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
CID 36644566
N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide
CID 18108696
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
CID 55375485
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 31615561
2-phenylmethoxy-N-[(1-thiophen-3-ylcyclopropyl)methyl]acetamide
CID 146078652
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3-quinolin-2-ylpropanoate
CID 55526039
ethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate
CID 112806288
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-(thiophene-3-carbonylamino)propanoate
CID 46609485
3-amino-N-[(1-phenylcyclopropyl)methyl]propanamide
CID 110460210

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate?
The IUPAC name of [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate (CID 55541537) is [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate.
What is the SMILES notation for [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate?
The canonical SMILES for [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate is O=C(COC(=O)CCCNC(=O)c1ccsc1)NCC1(c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate?
The InChIKey is YTZKFIWKQMWSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c24-18(23-15-21(9-10-21)17-5-2-1-3-6-17)13-27-19(25)7-4-11-22-20(26)16-8-12-28-14-16/h1-3,5-6,8,12,14H,4,7,9-11,13,15H2,(H,22,26)(H,23,24).
What are the key properties of [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate?
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate has a molecular weight of 400.50 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate is sourced from PubChem (CID 55541537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).