3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid

C14H22N2O3S — CID 81069049

IUPAC3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
SMILESCCCC(NC(=O)NCC(C)CC(=O)O)c1cccs1
InChIInChI=1S/C14H22N2O3S/c1-3-5-11(12-6-4-7-20-12)16-14(19)15-9-10(2)8-13(17)18/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyGGBYVQMRQSSRMF-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.00
Rot. Bonds8

About 3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid

3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid (PubChem CID 81069049) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
PubChem CID81069049
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
SMILESCCCC(NC(=O)NCC(C)CC(=O)O)c1cccs1
InChIInChI=1S/C14H22N2O3S/c1-3-5-11(12-6-4-7-20-12)16-14(19)15-9-10(2)8-13(17)18/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyGGBYVQMRQSSRMF-UHFFFAOYSA-N
XLogP3.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
CID 62231148
3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid
CID 62963797
(2S)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
CID 63719214
(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
CID 107826912
2-methyl-3-(methylamino)-N-(1-thiophen-2-ylbutyl)propanamide
CID 79203080
4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid
CID 113279358
4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid
CID 76905683
2-bromo-N-(1-thiophen-2-ylbutyl)propanamide
CID 107904985
1-(2-hydroxy-3-methylpentyl)-3-(1-thiophen-2-ylpropyl)urea
CID 111338206
2,2-difluoro-N-(1-thiophen-2-ylbutyl)acetamide
CID 103515707
2-[1-(1-thiophen-2-ylbutylcarbamoylamino)cyclobutyl]acetic acid
CID 79842245
(2R)-2-amino-3-phenyl-N-(1-thiophen-2-ylbutyl)propanamide
CID 78984626

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid (CID 81069049) is 3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid is CCCC(NC(=O)NCC(C)CC(=O)O)c1cccs1.
What is the InChIKey of 3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid?
The InChIKey is GGBYVQMRQSSRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-3-5-11(12-6-4-7-20-12)16-14(19)15-9-10(2)8-13(17)18/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid?
3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid has a molecular weight of 298.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid is sourced from PubChem (CID 81069049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).