[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C19H21NO4S — CID 7524425

IUPAC[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1cccc(NC(=O)[C@@H](C)OC(=O)CCC(=O)c2ccc(C)s2)c1
InChIInChI=1S/C19H21NO4S/c1-12-5-4-6-15(11-12)20-19(23)14(3)24-18(22)10-8-16(21)17-9-7-13(2)25-17/h4-7,9,11,14H,8,10H2,1-3H3,(H,20,23)/t14-/m1/s1
InChIKeyZEKKYVSDKSGFNM-CQSZACIVSA-N
MW359.45 g/mol
LogP3.90
Rot. Bonds7

About [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 7524425) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID7524425
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1cccc(NC(=O)[C@@H](C)OC(=O)CCC(=O)c2ccc(C)s2)c1
InChIInChI=1S/C19H21NO4S/c1-12-5-4-6-15(11-12)20-19(23)14(3)24-18(22)10-8-16(21)17-9-7-13(2)25-17/h4-7,9,11,14H,8,10H2,1-3H3,(H,20,23)/t14-/m1/s1
InChIKeyZEKKYVSDKSGFNM-CQSZACIVSA-N
XLogP3.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523958
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523971
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8940488
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 42918457
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 9001957
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524490
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8940525
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524439
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874773
(1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367802
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2548709
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 42981071

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 7524425) is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1cccc(NC(=O)[C@@H](C)OC(=O)CCC(=O)c2ccc(C)s2)c1.
What is the InChIKey of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is ZEKKYVSDKSGFNM-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-12-5-4-6-15(11-12)20-19(23)14(3)24-18(22)10-8-16(21)17-9-7-13(2)25-17/h4-7,9,11,14H,8,10H2,1-3H3,(H,20,23)/t14-/m1/s1.
What are the key properties of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 359.45 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 7524425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).