2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid

C16H25NO3S — CID 80526378

IUPAC2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCC(C)(C)c1cccs1)C(=O)O
InChIInChI=1S/C16H25NO3S/c1-11(2)16(5,14(19)20)9-13(18)17-10-15(3,4)12-7-6-8-21-12/h6-8,11H,9-10H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyYTGIKDASINQLOF-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.28
Rot. Bonds7

About 2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid

2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 80526378) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID80526378
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCC(C)(C)c1cccs1)C(=O)O
InChIInChI=1S/C16H25NO3S/c1-11(2)16(5,14(19)20)9-13(18)17-10-15(3,4)12-7-6-8-21-12/h6-8,11H,9-10H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyYTGIKDASINQLOF-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid
CID 82821603
N-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide
CID 75451079
2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 80527697
2-(2-hydroxyphenyl)-N-(2-methyl-2-thiophen-2-ylpropyl)acetamide
CID 78963260
3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 80527621
4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid
CID 80524374
5-amino-N-(2-methyl-2-thiophen-2-ylpropyl)pentanamide
CID 80527343
2-[2-(aminomethyl)phenyl]-N-(2-methyl-2-thiophen-2-ylpropyl)acetamide
CID 81312766
ethyl 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoate
CID 78962055
(2R)-2-amino-N-(2-methyl-2-thiophen-2-ylpropyl)-2-phenylacetamide
CID 80527246
N-(2-methyl-2-thiophen-2-ylpropyl)-2-propoxyacetamide
CID 113236235
2-(1-aminocyclobutyl)-N-(2-methyl-2-thiophen-2-ylpropyl)acetamide
CID 80527308

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid (CID 80526378) is 2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)NCC(C)(C)c1cccs1)C(=O)O.
What is the InChIKey of 2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is YTGIKDASINQLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-11(2)16(5,14(19)20)9-13(18)17-10-15(3,4)12-7-6-8-21-12/h6-8,11H,9-10H2,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 311.45 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 80526378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).