2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid

C12H16N2O4S — CID 61263000

IUPAC2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid
SMILESCC(C)(NC(=O)CCNC(=O)c1ccsc1)C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-12(2,11(17)18)14-9(15)3-5-13-10(16)8-4-6-19-7-8/h4,6-7H,3,5H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyDBKKRPNVFARFFZ-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.85
Rot. Bonds6

About 2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid

2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid (PubChem CID 61263000) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid
PubChem CID61263000
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid
SMILESCC(C)(NC(=O)CCNC(=O)c1ccsc1)C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-12(2,11(17)18)14-9(15)3-5-13-10(16)8-4-6-19-7-8/h4,6-7H,3,5H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyDBKKRPNVFARFFZ-UHFFFAOYSA-N
XLogP0.85
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(thiophene-3-carbonylamino)ethyl]thiophene-3-carboxamide
CID 101004058
N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 43043343
N-[3-(4-acetamidoanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 30266946
4,4-dimethyl-6-(thiophene-3-carbonylamino)hexanoic acid
CID 65284027
2-[carboxymethyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetic acid
CID 63645564
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
N-[3-(5-methylhexan-2-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 78803837
N-[3-(5-tert-butyl-2-hydroxyanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 29265430
N-[3-oxo-3-(4-phenylanilino)propyl]thiophene-3-carboxamide
CID 46580901
2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 120701095
4-methyl-2-[[3-(thiophene-3-carbonylamino)propanoylamino]methyl]pentanoic acid
CID 119252831
N-[4-[3-(aminomethyl)pentan-3-ylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 119569676

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid (CID 61263000) is 2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid is CC(C)(NC(=O)CCNC(=O)c1ccsc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid?
The InChIKey is DBKKRPNVFARFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-12(2,11(17)18)14-9(15)3-5-13-10(16)8-4-6-19-7-8/h4,6-7H,3,5H2,1-2H3,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid?
2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid has a molecular weight of 284.34 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid is sourced from PubChem (CID 61263000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).