2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid

C13H18N2O4S — CID 119224156

IUPAC2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid
SMILESCCC(NC(=O)CCCNC(=O)c1ccsc1)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-2-10(13(18)19)15-11(16)4-3-6-14-12(17)9-5-7-20-8-9/h5,7-8,10H,2-4,6H2,1H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyMXAMQVMODDFYRB-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.24
Rot. Bonds8

About 2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid

2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid (PubChem CID 119224156) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid
PubChem CID119224156
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid
SMILESCCC(NC(=O)CCCNC(=O)c1ccsc1)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-2-10(13(18)19)15-11(16)4-3-6-14-12(17)9-5-7-20-8-9/h5,7-8,10H,2-4,6H2,1H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyMXAMQVMODDFYRB-UHFFFAOYSA-N
XLogP1.24
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid
CID 120693161
N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 110887400
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
N-[4-oxo-4-[1-(4-phenylphenyl)ethylamino]butyl]thiophene-3-carboxamide
CID 24683991
2-cyclopropyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]acetic acid
CID 119214036
N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 18161073
N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 46440747
N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 43043343
N-[4-(3-hydroxybutylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 111429071
N-[4-[2-(ethylamino)ethylamino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride
CID 119506031
methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate
CID 18121213
N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 39958882

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid?
The IUPAC name of 2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid (CID 119224156) is 2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid.
What is the SMILES notation for 2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid?
The canonical SMILES for 2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid is CCC(NC(=O)CCCNC(=O)c1ccsc1)C(=O)O.
What is the InChIKey of 2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid?
The InChIKey is MXAMQVMODDFYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-10(13(18)19)15-11(16)4-3-6-14-12(17)9-5-7-20-8-9/h5,7-8,10H,2-4,6H2,1H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid?
2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid is sourced from PubChem (CID 119224156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).