methyl 2-[propan-2-yl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetate

C15H22N2O4S — CID 78877964

IUPACmethyl 2-[propan-2-yl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetate
SMILESCOC(=O)CN(C(=O)CCCNC(=O)c1ccsc1)C(C)C
InChIInChI=1S/C15H22N2O4S/c1-11(2)17(9-14(19)21-3)13(18)5-4-7-16-15(20)12-6-8-22-10-12/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,16,20)
InChIKeyOLXKPNSSDNXRMU-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.67
Rot. Bonds8

About methyl 2-[propan-2-yl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetate

methyl 2-[propan-2-yl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetate (PubChem CID 78877964) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 2-[propan-2-yl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[propan-2-yl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetate
PubChem CID78877964
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl 2-[propan-2-yl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetate
SMILESCOC(=O)CN(C(=O)CCCNC(=O)c1ccsc1)C(C)C
InChIInChI=1S/C15H22N2O4S/c1-11(2)17(9-14(19)21-3)13(18)5-4-7-16-15(20)12-6-8-22-10-12/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,16,20)
InChIKeyOLXKPNSSDNXRMU-UHFFFAOYSA-N
XLogP1.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[propyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetate
CID 61224315
N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 18161073
N-(4-hydroxypentyl)thiophene-3-carboxamide
CID 107299586
N-[3-[methoxy(methyl)amino]-3-oxopropyl]thiophene-3-carboxamide
CID 60656257
N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 110887400
N-[4-(3-hydroxybutylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 111429071
methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate
CID 18121213
N-[4-[2-(4-methoxyphenoxy)ethyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 31285164
N-[2-(thiophene-3-carbonylamino)ethyl]thiophene-3-carboxamide
CID 101004058
N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 39958882
2-methoxyethyl 3-(thiophene-3-carbonylamino)propanoate
CID 86913899
N-[3-[butan-2-yl(methyl)amino]-3-oxopropyl]thiophene-3-carboxamide
CID 134006121

Frequently Asked Questions

What is the IUPAC name of methyl 2-[propan-2-yl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetate?
The IUPAC name of methyl 2-[propan-2-yl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetate (CID 78877964) is methyl 2-[propan-2-yl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[propan-2-yl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetate?
The canonical SMILES for methyl 2-[propan-2-yl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetate is COC(=O)CN(C(=O)CCCNC(=O)c1ccsc1)C(C)C.
What is the InChIKey of methyl 2-[propan-2-yl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetate?
The InChIKey is OLXKPNSSDNXRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-11(2)17(9-14(19)21-3)13(18)5-4-7-16-15(20)12-6-8-22-10-12/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,16,20).
What are the key properties of methyl 2-[propan-2-yl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetate?
methyl 2-[propan-2-yl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetate has a molecular weight of 326.42 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[propan-2-yl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetate is sourced from PubChem (CID 78877964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).