2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid

C14H22N2O3S — CID 80527697

IUPAC2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)NCC(C)(C)c1cccs1)C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-5-14(4,11(17)18)16-12(19)15-9-13(2,3)10-7-6-8-20-10/h6-8H,5,9H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyDCCMWVOSWWMYHB-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.58
Rot. Bonds6

About 2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid

2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid (PubChem CID 80527697) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
PubChem CID80527697
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)NCC(C)(C)c1cccs1)C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-5-14(4,11(17)18)16-12(19)15-9-13(2,3)10-7-6-8-20-10/h6-8H,5,9H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyDCCMWVOSWWMYHB-UHFFFAOYSA-N
XLogP2.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 80527715
ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]acetate
CID 78963918
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid
CID 82821603
3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 80527621
2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 80526378
4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid
CID 80524374
3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 103159686
4-amino-2,2-dimethyl-N-(2-methyl-2-thiophen-2-ylpropyl)butanamide
CID 115157160
1-ethyl-1-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)urea
CID 115627643
(2R)-2-amino-N-(2-methyl-2-thiophen-2-ylpropyl)-2-phenylacetamide
CID 80527246
2-carbamothioyl-2-ethyl-N-(2-methyl-2-thiophen-2-ylpropyl)butanamide
CID 80527462
N-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide
CID 75451079

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid (CID 80527697) is 2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid is CCC(C)(NC(=O)NCC(C)(C)c1cccs1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
The InChIKey is DCCMWVOSWWMYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-5-14(4,11(17)18)16-12(19)15-9-13(2,3)10-7-6-8-20-10/h6-8H,5,9H2,1-4H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 80527697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).