[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate

C24H25NO4S — CID 8569297

IUPAC[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
SMILESCOc1ccc([C@@H](NC(=O)COC(=O)CCCc2cccs2)c2ccccc2)cc1
InChIInChI=1S/C24H25NO4S/c1-28-20-14-12-19(13-15-20)24(18-7-3-2-4-8-18)25-22(26)17-29-23(27)11-5-9-21-10-6-16-30-21/h2-4,6-8,10,12-16,24H,5,9,11,17H2,1H3,(H,25,26)/t24-/m0/s1
InChIKeyMCHKFDCDCBFAKB-DEOSSOPVSA-N
MW423.53 g/mol
LogP4.53
Rot. Bonds10

About [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate

[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate (PubChem CID 8569297) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
PubChem CID8569297
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
SMILESCOc1ccc([C@@H](NC(=O)COC(=O)CCCc2cccs2)c2ccccc2)cc1
InChIInChI=1S/C24H25NO4S/c1-28-20-14-12-19(13-15-20)24(18-7-3-2-4-8-18)25-22(26)17-29-23(27)11-5-9-21-10-6-16-30-21/h2-4,6-8,10,12-16,24H,5,9,11,17H2,1H3,(H,25,26)/t24-/m0/s1
InChIKeyMCHKFDCDCBFAKB-DEOSSOPVSA-N
XLogP4.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate with MolForge

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Related Compounds

[2-(benzhydrylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592473
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962482
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate
CID 55999216
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962866
N-benzhydryl-2-thiophen-2-ylacetamide
CID 785978
3-(4-methoxyphenyl)-N-[(S)-phenyl(thiophen-2-yl)methyl]propanamide
CID 8854024
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147418
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-phenylpropanamide
CID 891641
N-[(1S)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-4-thiophen-2-ylbutanamide
CID 96509347
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962504
[2-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962610
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 8608961

Frequently Asked Questions

What is the IUPAC name of [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate (CID 8569297) is [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate is COc1ccc([C@@H](NC(=O)COC(=O)CCCc2cccs2)c2ccccc2)cc1.
What is the InChIKey of [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The InChIKey is MCHKFDCDCBFAKB-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-28-20-14-12-19(13-15-20)24(18-7-3-2-4-8-18)25-22(26)17-29-23(27)11-5-9-21-10-6-16-30-21/h2-4,6-8,10,12-16,24H,5,9,11,17H2,1H3,(H,25,26)/t24-/m0/s1.
What are the key properties of [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate?
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate has a molecular weight of 423.53 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate is sourced from PubChem (CID 8569297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).