2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid

C14H20N2O4S — CID 119223879

IUPAC2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid
SMILESCCC(NC(=O)C(NC(=O)c1cccs1)C(C)C)C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-4-9(14(19)20)15-13(18)11(8(2)3)16-12(17)10-6-5-7-21-10/h5-9,11H,4H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyHSUMTGGCVHEMPF-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.48
Rot. Bonds7

About 2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid

2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid (PubChem CID 119223879) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid
PubChem CID119223879
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid
SMILESCCC(NC(=O)C(NC(=O)c1cccs1)C(C)C)C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-4-9(14(19)20)15-13(18)11(8(2)3)16-12(17)10-6-5-7-21-10/h5-9,11H,4H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyHSUMTGGCVHEMPF-UHFFFAOYSA-N
XLogP1.48
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-aminoethylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119384385
(2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid
CID 61137613
(2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42150236
3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 4067887
N-[1-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 47798414
N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119432694
N-[3-methyl-1-[4-(2-methylpropanoylamino)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46669254
N-[1-[1-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 134049210
2-(thiophene-2-carbonylamino)butanedioic acid
CID 18517511
(2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid
CID 54554377
butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853729
N-[1-[(4-hydroxy-2-methylpentyl)amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 111447667

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid?
The IUPAC name of 2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid (CID 119223879) is 2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid?
The canonical SMILES for 2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid is CCC(NC(=O)C(NC(=O)c1cccs1)C(C)C)C(=O)O.
What is the InChIKey of 2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid?
The InChIKey is HSUMTGGCVHEMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-4-9(14(19)20)15-13(18)11(8(2)3)16-12(17)10-6-5-7-21-10/h5-9,11H,4H2,1-3H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid?
2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid is sourced from PubChem (CID 119223879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).