4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid

C14H21N3O4S — CID 122126169

IUPAC4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNC(=O)CC(NC(N)=O)c1cccs1)C(=O)O
InChIInChI=1S/C14H21N3O4S/c1-14(2,12(19)20)5-6-16-11(18)8-9(17-13(15)21)10-4-3-7-22-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,18)(H,19,20)(H3,15,17,21)
InChIKeyZMACNQCRARMUIM-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.46
Rot. Bonds8

About 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid

4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid (PubChem CID 122126169) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid
PubChem CID122126169
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNC(=O)CC(NC(N)=O)c1cccs1)C(=O)O
InChIInChI=1S/C14H21N3O4S/c1-14(2,12(19)20)5-6-16-11(18)8-9(17-13(15)21)10-4-3-7-22-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,18)(H,19,20)(H3,15,17,21)
InChIKeyZMACNQCRARMUIM-UHFFFAOYSA-N
XLogP1.46
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid with MolForge

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Related Compounds

N-(3-aminopropyl)-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 119407113
4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid
CID 119357780
3-(carbamoylamino)-N-(3-methylbutan-2-yl)-3-thiophen-2-ylpropanamide
CID 47137941
(3S)-3-(carbamoylamino)-N-[(2S)-3-methylbutan-2-yl]-3-thiophen-2-ylpropanamide
CID 94193166
4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43355028
(2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid
CID 120615623
N-[2-(tert-butylamino)-2-oxoethyl]-3-(carbamoylamino)-N-methyl-3-thiophen-2-ylpropanamide
CID 86915677
N-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 55951845
3-(carbamoylamino)-N-(2-methyl-1-phenylpropyl)-3-thiophen-2-ylpropanamide
CID 134024602
3-(carbamoylamino)-N-[(3-methylphenyl)methyl]-3-thiophen-2-ylpropanamide
CID 134003536
[3-(2-benzoylhydrazinyl)-3-oxo-1-thiophen-2-ylpropyl]urea
CID 134011246
3-(carbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-thiophen-2-ylpropanamide
CID 134057478

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid (CID 122126169) is 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid is CC(C)(CCNC(=O)CC(NC(N)=O)c1cccs1)C(=O)O.
What is the InChIKey of 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid?
The InChIKey is ZMACNQCRARMUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-14(2,12(19)20)5-6-16-11(18)8-9(17-13(15)21)10-4-3-7-22-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,18)(H,19,20)(H3,15,17,21).
What are the key properties of 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid?
4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid has a molecular weight of 327.41 g/mol, XLogP of 1.46, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).