ethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate

C14H22N2O3S — CID 63618206

IUPACethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C14H22N2O3S/c1-6-19-13(18)9-7-8(2)20-12(9)16-11(17)10(15)14(3,4)5/h7,10H,6,15H2,1-5H3,(H,16,17)/t10-/m1/s1
InChIKeyASDDLLUAHMKAMY-SNVBAGLBSA-N
MW298.41 g/mol
LogP2.55
Rot. Bonds4

About ethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate

ethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 63618206) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID63618206
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nameethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C14H22N2O3S/c1-6-19-13(18)9-7-8(2)20-12(9)16-11(17)10(15)14(3,4)5/h7,10H,6,15H2,1-5H3,(H,16,17)/t10-/m1/s1
InChIKeyASDDLLUAHMKAMY-SNVBAGLBSA-N
XLogP2.55
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2-amino-2-methylpropanoyl)amino]-5-methylthiophene-3-carboxylate
CID 63618036
ethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate
CID 63616688
ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate
CID 63617193
ethyl 2-[(2-aminoacetyl)amino]-5-methylthiophene-3-carboxylate
CID 63619076
ethyl 2-[(1-aminocyclopropanecarbonyl)amino]-5-methylthiophene-3-carboxylate
CID 65457704
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 831651
ethyl 5-methyl-2-(propylcarbamoylamino)thiophene-3-carboxylate
CID 63616856
ethyl 2-[(4-bromobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 1038105
ethyl 2-[(2-amino-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylate
CID 61259040
3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-methylpropanoic acid
CID 82310398
ethyl 2-[(5-ethylthiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 60794403
ethyl 2-[(2-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 759964

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate (CID 63618206) is ethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1NC(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of ethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is ASDDLLUAHMKAMY-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-6-19-13(18)9-7-8(2)20-12(9)16-11(17)10(15)14(3,4)5/h7,10H,6,15H2,1-5H3,(H,16,17)/t10-/m1/s1.
What are the key properties of ethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate?
ethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 63618206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).