[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate

C22H25NO3S2 — CID 8595614

IUPAC[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate
SMILESC[C@H](CNC(=O)COC(=O)c1ccc(C2SCCCS2)cc1)c1ccccc1
InChIInChI=1S/C22H25NO3S2/c1-16(17-6-3-2-4-7-17)14-23-20(24)15-26-21(25)18-8-10-19(11-9-18)22-27-12-5-13-28-22/h2-4,6-11,16,22H,5,12-15H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyMOOBDNPWZAIYOV-MRXNPFEDSA-N
MW415.58 g/mol
LogP4.63
Rot. Bonds7

About [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate (PubChem CID 8595614) has the molecular formula C22H25NO3S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate
PubChem CID8595614
Molecular FormulaC22H25NO3S2
Molecular Weight415.58 g/mol
Exact Mass415.13
IUPAC Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate
SMILESC[C@H](CNC(=O)COC(=O)c1ccc(C2SCCCS2)cc1)c1ccccc1
InChIInChI=1S/C22H25NO3S2/c1-16(17-6-3-2-4-7-17)14-23-20(24)15-26-21(25)18-8-10-19(11-9-18)22-27-12-5-13-28-22/h2-4,6-11,16,22H,5,12-15H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyMOOBDNPWZAIYOV-MRXNPFEDSA-N
XLogP4.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8594859
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595187
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-methylbenzoate
CID 7971711
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204134
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204133
[2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate
CID 18195635
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133512
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8953019
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate
CID 7716956
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,5-dimethylbenzoate
CID 8535856
N-(2-amino-2-phenylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride
CID 119527747
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 9457015

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate?
The IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate (CID 8595614) is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate is C[C@H](CNC(=O)COC(=O)c1ccc(C2SCCCS2)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate?
The InChIKey is MOOBDNPWZAIYOV-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25NO3S2/c1-16(17-6-3-2-4-7-17)14-23-20(24)15-26-21(25)18-8-10-19(11-9-18)22-27-12-5-13-28-22/h2-4,6-11,16,22H,5,12-15H2,1H3,(H,23,24)/t16-/m1/s1.
What are the key properties of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate?
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate has a molecular weight of 415.58 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate is sourced from PubChem (CID 8595614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).