[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

C22H24N2O4S — CID 8922703

IUPAC[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESC[C@H](c1ccccc1)N(C)C(=O)COC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C22H24N2O4S/c1-16(17-8-4-3-5-9-17)23(2)20(25)14-28-22(27)12-13-24-18-10-6-7-11-19(18)29-15-21(24)26/h3-11,16H,12-15H2,1-2H3/t16-/m1/s1
InChIKeyFRPMWXCYFDAGIY-MRXNPFEDSA-N
MW412.51 g/mol
LogP3.28
Rot. Bonds7

About [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 8922703) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID8922703
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESC[C@H](c1ccccc1)N(C)C(=O)COC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C22H24N2O4S/c1-16(17-8-4-3-5-9-17)23(2)20(25)14-28-22(27)12-13-24-18-10-6-7-11-19(18)29-15-21(24)26/h3-11,16H,12-15H2,1-2H3/t16-/m1/s1
InChIKeyFRPMWXCYFDAGIY-MRXNPFEDSA-N
XLogP3.28
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)-N-(1-phenylethyl)acetamide
CID 51199440
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921892
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921740
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922119
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673524
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673507
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921625
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921604
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922080
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921794
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922833
(2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921354

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 8922703) is [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is C[C@H](c1ccccc1)N(C)C(=O)COC(=O)CCN1C(=O)CSc2ccccc21.
What is the InChIKey of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is FRPMWXCYFDAGIY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-16(17-8-4-3-5-9-17)23(2)20(25)14-28-22(27)12-13-24-18-10-6-7-11-19(18)29-15-21(24)26/h3-11,16H,12-15H2,1-2H3/t16-/m1/s1.
What are the key properties of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 412.51 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 8922703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).