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

C24H23NO4S — CID 8535424

IUPAC[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCOc1ccc([C@@H](NC(=O)COC(=O)c2ccccc2SC)c2ccccc2)cc1
InChIInChI=1S/C24H23NO4S/c1-28-19-14-12-18(13-15-19)23(17-8-4-3-5-9-17)25-22(26)16-29-24(27)20-10-6-7-11-21(20)30-2/h3-15,23H,16H2,1-2H3,(H,25,26)/t23-/m0/s1
InChIKeyZCTWXKOGUQOYAV-QHCPKHFHSA-N
MW421.52 g/mol
LogP4.48
Rot. Bonds8

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

[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 8535424) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID8535424
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Name[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCOc1ccc([C@@H](NC(=O)COC(=O)c2ccccc2SC)c2ccccc2)cc1
InChIInChI=1S/C24H23NO4S/c1-28-19-14-12-18(13-15-19)23(17-8-4-3-5-9-17)25-22(26)16-29-24(27)20-10-6-7-11-21(20)30-2/h3-15,23H,16H2,1-2H3,(H,25,26)/t23-/m0/s1
InChIKeyZCTWXKOGUQOYAV-QHCPKHFHSA-N
XLogP4.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540210
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8550275
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8509675
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387032
[2-(benzhydrylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592473
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386137
N-[(4-fluorophenyl)-phenylmethyl]-2-(4-methoxyphenoxy)acetamide
CID 55583125
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 8608961
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526313
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841113
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-naphthalen-2-yloxyacetamide
CID 95180836
[2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926664

Frequently Asked Questions

What is the IUPAC name of [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate (CID 8535424) is [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate is COc1ccc([C@@H](NC(=O)COC(=O)c2ccccc2SC)c2ccccc2)cc1.
What is the InChIKey of [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is ZCTWXKOGUQOYAV-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-28-19-14-12-18(13-15-19)23(17-8-4-3-5-9-17)25-22(26)16-29-24(27)20-10-6-7-11-21(20)30-2/h3-15,23H,16H2,1-2H3,(H,25,26)/t23-/m0/s1.
What are the key properties of [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 421.52 g/mol, XLogP of 4.48, 8 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] 2-methylsulfanylbenzoate is sourced from PubChem (CID 8535424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).