[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C23H23NO4S — CID 8561997

IUPAC[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)N[C@@H](C)c2cccc3ccccc23)s1
InChIInChI=1S/C23H23NO4S/c1-15-10-12-21(29-15)20(25)11-13-23(27)28-14-22(26)24-16(2)18-9-5-7-17-6-3-4-8-19(17)18/h3-10,12,16H,11,13-14H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyXPVBWQIXZXTMNI-INIZCTEOSA-N
MW409.51 g/mol
LogP4.59
Rot. Bonds8

About [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 8561997) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID8561997
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)N[C@@H](C)c2cccc3ccccc23)s1
InChIInChI=1S/C23H23NO4S/c1-15-10-12-21(29-15)20(25)11-13-23(27)28-14-22(26)24-16(2)18-9-5-7-17-6-3-4-8-19(17)18/h3-10,12,16H,11,13-14H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyXPVBWQIXZXTMNI-INIZCTEOSA-N
XLogP4.59
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 8887661
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523750
5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]thiophene-2-carboxamide
CID 27753913
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 8579156
N-[1-(2-methoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 24544894
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644678
N-[1-(2-bromophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18111919
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-phenoxyacetate
CID 9018310
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 9080532
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8626531
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-(4-acetylphenoxy)acetate
CID 8806359
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16587551

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 8561997) is [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)N[C@@H](C)c2cccc3ccccc23)s1.
What is the InChIKey of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is XPVBWQIXZXTMNI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-15-10-12-21(29-15)20(25)11-13-23(27)28-14-22(26)24-16(2)18-9-5-7-17-6-3-4-8-19(17)18/h3-10,12,16H,11,13-14H2,1-2H3,(H,24,26)/t16-/m0/s1.
What are the key properties of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 409.51 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 8561997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).