2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid

C14H21NO3S — CID 43527995

IUPAC2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)Cc1ccsc1)C(=O)O
InChIInChI=1S/C14H21NO3S/c1-4-14(5-2,13(17)18)8-12(16)15(3)9-11-6-7-19-10-11/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,18)
InChIKeyWDPOIIWQHIYNSN-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.99
Rot. Bonds7

About 2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid

2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid (PubChem CID 43527995) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid
PubChem CID43527995
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)Cc1ccsc1)C(=O)O
InChIInChI=1S/C14H21NO3S/c1-4-14(5-2,13(17)18)8-12(16)15(3)9-11-6-7-19-10-11/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,18)
InChIKeyWDPOIIWQHIYNSN-UHFFFAOYSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 79804142
2-ethyl-2-[methyl(thiophen-3-ylmethyl)amino]butanoic acid
CID 114991336
2-(ethylamino)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 60685569
2-amino-N,2-dimethyl-N-(thiophen-3-ylmethyl)butanamide
CID 79797348
3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid
CID 79889953
2-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 61328793
2-(4-chlorophenyl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 110868986
2-(tert-butylamino)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 112723558
N,2,2-trimethyl-N-(thiophen-3-ylmethyl)propanamide
CID 39966816
3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid
CID 55157709
3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 60986769
2,2,2-trifluoro-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 62733557

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid (CID 43527995) is 2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid is CCC(CC)(CC(=O)N(C)Cc1ccsc1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid?
The InChIKey is WDPOIIWQHIYNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-4-14(5-2,13(17)18)8-12(16)15(3)9-11-6-7-19-10-11/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid?
2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 43527995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).