methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate

C15H21NO4S — CID 86977893

IUPACmethyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)CCC(=O)c1ccc(C)s1)C(C)C
InChIInChI=1S/C15H21NO4S/c1-9(2)14(15(19)20-4)16-13(18)8-6-11(17)12-7-5-10(3)21-12/h5,7,9,14H,6,8H2,1-4H3,(H,16,18)
InChIKeyDNTKGBMXDNBFIN-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.33
Rot. Bonds7

About methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate

methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate (PubChem CID 86977893) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate
PubChem CID86977893
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)CCC(=O)c1ccc(C)s1)C(C)C
InChIInChI=1S/C15H21NO4S/c1-9(2)14(15(19)20-4)16-13(18)8-6-11(17)12-7-5-10(3)21-12/h5,7,9,14H,6,8H2,1-4H3,(H,16,18)
InChIKeyDNTKGBMXDNBFIN-UHFFFAOYSA-N
XLogP2.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate with MolForge

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Related Compounds

methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
CID 86978264
N-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 24544894
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18116629
N-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18111919
N-[(4-methoxyphenyl)-phenylmethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 24641645
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
CID 25199247
4-(5-methylthiophen-2-yl)-4-oxo-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide
CID 55713603
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
4-amino-1-(5-methylthiophen-2-yl)pentan-1-one
CID 116571604
2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-methylpentanamide
CID 86976250
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523750
N-[(4-ethoxyphenyl)-phenylmethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 46433418

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate (CID 86977893) is methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate is COC(=O)C(NC(=O)CCC(=O)c1ccc(C)s1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate?
The InChIKey is DNTKGBMXDNBFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-9(2)14(15(19)20-4)16-13(18)8-6-11(17)12-7-5-10(3)21-12/h5,7,9,14H,6,8H2,1-4H3,(H,16,18).
What are the key properties of methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate?
methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate has a molecular weight of 311.40 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate is sourced from PubChem (CID 86977893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).