[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate

C27H28N2O3S — CID 2111863

IUPAC[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
SMILESC[C@H](CCc1ccccc1)NC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C27H28N2O3S/c1-20(15-16-21-9-3-2-4-10-21)28-26(30)19-32-27(31)17-18-29-22-11-5-7-13-24(22)33-25-14-8-6-12-23(25)29/h2-14,20H,15-19H2,1H3,(H,28,30)/t20-/m1/s1
InChIKeyQJRITNPBRVXDKI-HXUWFJFHSA-N
MW460.60 g/mol
LogP5.36
Rot. Bonds9

About [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate

[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate (PubChem CID 2111863) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
PubChem CID2111863
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
SMILESC[C@H](CCc1ccccc1)NC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C27H28N2O3S/c1-20(15-16-21-9-3-2-4-10-21)28-26(30)19-32-27(31)17-18-29-22-11-5-7-13-24(22)33-25-14-8-6-12-23(25)29/h2-14,20H,15-19H2,1H3,(H,28,30)/t20-/m1/s1
InChIKeyQJRITNPBRVXDKI-HXUWFJFHSA-N
XLogP5.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-phenothiazin-10-ylpropanoate
CID 5185612
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate
CID 4648149
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
CID 2368197
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 40629225
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 29169336
[2-(4-acetamidoanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 2357448
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921892
N-(4-phenylbutan-2-yl)phenothiazine-10-carboxamide
CID 2972347
N-(1-hydroxypropan-2-yl)-3-phenothiazin-10-ylpropanamide
CID 78857040
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
hydrazinyl 3-phenothiazin-10-ylpropanoate
CID 66337325
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate?
The IUPAC name of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate (CID 2111863) is [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate?
The canonical SMILES for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate is C[C@H](CCc1ccccc1)NC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate?
The InChIKey is QJRITNPBRVXDKI-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-20(15-16-21-9-3-2-4-10-21)28-26(30)19-32-27(31)17-18-29-22-11-5-7-13-24(22)33-25-14-8-6-12-23(25)29/h2-14,20H,15-19H2,1H3,(H,28,30)/t20-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate?
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate has a molecular weight of 460.60 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 2111863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).