[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

C21H22N2O4S — CID 9487310

IUPAC[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESC[C@H](c1ccccc1)N(C)C(=O)COC(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C21H22N2O4S/c1-14(15-6-4-3-5-7-15)23(2)20(25)13-27-21(26)16-8-9-18-17(12-16)22-19(24)10-11-28-18/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyYKYPBSKKCWECMX-CQSZACIVSA-N
MW398.48 g/mol
LogP3.50
Rot. Bonds5

About [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (PubChem CID 9487310) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.

Molecular Properties

Compound Name[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
PubChem CID9487310
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESC[C@H](c1ccccc1)N(C)C(=O)COC(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C21H22N2O4S/c1-14(15-6-4-3-5-7-15)23(2)20(25)13-27-21(26)16-8-9-18-17(12-16)22-19(24)10-11-28-18/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyYKYPBSKKCWECMX-CQSZACIVSA-N
XLogP3.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848264
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848262
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848699
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848701
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848246
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 26461356
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563195
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 9457015
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563151
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848171
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848846
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7520482

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The IUPAC name of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (CID 9487310) is [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.
What is the SMILES notation for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The canonical SMILES for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is C[C@H](c1ccccc1)N(C)C(=O)COC(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The InChIKey is YKYPBSKKCWECMX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14(15-6-4-3-5-7-15)23(2)20(25)13-27-21(26)16-8-9-18-17(12-16)22-19(24)10-11-28-18/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,24)/t14-/m1/s1.
What are the key properties of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 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] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is sourced from PubChem (CID 9487310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).