[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

C22H30N2O4S — CID 11934841

IUPAC[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C22H30N2O4S/c1-14-7-6-8-17(15(14)2)23-22(27)16(3)28-21(26)11-12-24-18-9-4-5-10-19(18)29-13-20(24)25/h4-5,9-10,14-17H,6-8,11-13H2,1-3H3,(H,23,27)/t14-,15+,16+,17+/m0/s1
InChIKeyOMOZWKFNCXSLKM-YLFCFFPRSA-N
MW418.56 g/mol
LogP3.39
Rot. Bonds6

About [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 11934841) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID11934841
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C22H30N2O4S/c1-14-7-6-8-17(15(14)2)23-22(27)16(3)28-21(26)11-12-24-18-9-4-5-10-19(18)29-13-20(24)25/h4-5,9-10,14-17H,6-8,11-13H2,1-3H3,(H,23,27)/t14-,15+,16+,17+/m0/s1
InChIKeyOMOZWKFNCXSLKM-YLFCFFPRSA-N
XLogP3.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922394
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922309
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 11925964
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922833
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998370
N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9273025
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922292
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998403
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922557
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998332
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
CID 4843139
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922231

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 11934841) is [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)CCN1C(=O)CSc2ccccc21.
What is the InChIKey of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is OMOZWKFNCXSLKM-YLFCFFPRSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-14-7-6-8-17(15(14)2)23-22(27)16(3)28-21(26)11-12-24-18-9-4-5-10-19(18)29-13-20(24)25/h4-5,9-10,14-17H,6-8,11-13H2,1-3H3,(H,23,27)/t14-,15+,16+,17+/m0/s1.
What are the key properties of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 418.56 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 11934841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).