[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C19H21NO4S — CID 7523750

IUPAC[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)s1
InChIInChI=1S/C19H21NO4S/c1-13-8-10-17(25-13)16(21)9-11-19(23)24-12-18(22)20-14(2)15-6-4-3-5-7-15/h3-8,10,14H,9,11-12H2,1-2H3,(H,20,22)/t14-/m0/s1
InChIKeyQRBARGRUVHBQCF-AWEZNQCLSA-N
MW359.45 g/mol
LogP3.44
Rot. Bonds8

About [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 7523750) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID7523750
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)s1
InChIInChI=1S/C19H21NO4S/c1-13-8-10-17(25-13)16(21)9-11-19(23)24-12-18(22)20-14(2)15-6-4-3-5-7-15/h3-8,10,14H,9,11-12H2,1-2H3,(H,20,22)/t14-/m0/s1
InChIKeyQRBARGRUVHBQCF-AWEZNQCLSA-N
XLogP3.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate with MolForge

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Related Compounds

[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8561997
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128245
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2364494
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2386889
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829287
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate
CID 4648149
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
CID 2368197
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227188
4-(5-methylthiophen-2-yl)-4-oxo-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide
CID 55713603
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate
CID 16531163
4-(5-chlorothiophen-2-yl)-4-oxo-N-(1-phenylethyl)butanamide
CID 46652279
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-phenoxypropanoate
CID 9139913

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 7523750) is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)s1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is QRBARGRUVHBQCF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-13-8-10-17(25-13)16(21)9-11-19(23)24-12-18(22)20-14(2)15-6-4-3-5-7-15/h3-8,10,14H,9,11-12H2,1-2H3,(H,20,22)/t14-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 359.45 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 7523750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).