[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C24H25NO4S — CID 8887661

IUPAC[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCC(=O)N[C@@H](C)c2cccc3ccccc23)c(C)s1
InChIInChI=1S/C24H25NO4S/c1-15-13-21(17(3)30-15)22(26)11-12-24(28)29-14-23(27)25-16(2)19-10-6-8-18-7-4-5-9-20(18)19/h4-10,13,16H,11-12,14H2,1-3H3,(H,25,27)/t16-/m0/s1
InChIKeyLGMNWZGDPPAVKF-INIZCTEOSA-N
MW423.53 g/mol
LogP4.90
Rot. Bonds8

About [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 8887661) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID8887661
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCC(=O)N[C@@H](C)c2cccc3ccccc23)c(C)s1
InChIInChI=1S/C24H25NO4S/c1-15-13-21(17(3)30-15)22(26)11-12-24(28)29-14-23(27)25-16(2)19-10-6-8-18-7-4-5-9-20(18)19/h4-10,13,16H,11-12,14H2,1-3H3,(H,25,27)/t16-/m0/s1
InChIKeyLGMNWZGDPPAVKF-INIZCTEOSA-N
XLogP4.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate with MolForge

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Related Compounds

[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644678
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8561997
(2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 9464807
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 8579156
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-phenoxyacetate
CID 9018310
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8577464
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7400096
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 9080532
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9492109
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8626531
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347902
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 7603594

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 8887661) is [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is Cc1cc(C(=O)CCC(=O)OCC(=O)N[C@@H](C)c2cccc3ccccc23)c(C)s1.
What is the InChIKey of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is LGMNWZGDPPAVKF-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-15-13-21(17(3)30-15)22(26)11-12-24(28)29-14-23(27)25-16(2)19-10-6-8-18-7-4-5-9-20(18)19/h4-10,13,16H,11-12,14H2,1-3H3,(H,25,27)/t16-/m0/s1.
What are the key properties of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 423.53 g/mol, XLogP of 4.90, 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-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 8887661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).