[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate

C18H21NO4S — CID 1470123

IUPAC[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
SMILESCOc1ccc(CNC(=O)[C@@H](OC(=O)c2cccs2)C(C)C)cc1
InChIInChI=1S/C18H21NO4S/c1-12(2)16(23-18(21)15-5-4-10-24-15)17(20)19-11-13-6-8-14(22-3)9-7-13/h4-10,12,16H,11H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeySMVTWKRBMBWEBI-INIZCTEOSA-N
MW347.44 g/mol
LogP3.25
Rot. Bonds7

About [(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate

[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate (PubChem CID 1470123) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is [(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
PubChem CID1470123
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
SMILESCOc1ccc(CNC(=O)[C@@H](OC(=O)c2cccs2)C(C)C)cc1
InChIInChI=1S/C18H21NO4S/c1-12(2)16(23-18(21)15-5-4-10-24-15)17(20)19-11-13-6-8-14(22-3)9-7-13/h4-10,12,16H,11H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeySMVTWKRBMBWEBI-INIZCTEOSA-N
XLogP3.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470122
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470130
[(2R)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 1470003
[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate
CID 7408897
2-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpropanamide
CID 110296913
[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate
CID 43814239
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1431759
[1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 3227610
[(1R)-2-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 51684466
[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470115
[(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate
CID 51686573
[(1R)-1-(4-methoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] thiophene-2-carboxylate
CID 7404259

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate (CID 1470123) is [(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate is COc1ccc(CNC(=O)[C@@H](OC(=O)c2cccs2)C(C)C)cc1.
What is the InChIKey of [(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate?
The InChIKey is SMVTWKRBMBWEBI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12(2)16(23-18(21)15-5-4-10-24-15)17(20)19-11-13-6-8-14(22-3)9-7-13/h4-10,12,16H,11H2,1-3H3,(H,19,20)/t16-/m0/s1.
What are the key properties of [(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate?
[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 1470123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).