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

C21H28N2O5 — CID 11914464

IUPAC[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)CCN2C(=O)COc3ccccc32)CCC[C@@H]1C
InChIInChI=1S/C21H28N2O5/c1-14-6-5-7-16(15(14)2)22-19(24)12-28-21(26)10-11-23-17-8-3-4-9-18(17)27-13-20(23)25/h3-4,8-9,14-16H,5-7,10-13H2,1-2H3,(H,22,24)/t14-,15+,16-/m0/s1
InChIKeyBYSSTTYBSPEXNY-XHSDSOJGSA-N
MW388.46 g/mol
LogP2.29
Rot. Bonds6

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

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 11914464) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID11914464
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)CCN2C(=O)COc3ccccc32)CCC[C@@H]1C
InChIInChI=1S/C21H28N2O5/c1-14-6-5-7-16(15(14)2)22-19(24)12-28-21(26)10-11-23-17-8-3-4-9-18(17)27-13-20(23)25/h3-4,8-9,14-16H,5-7,10-13H2,1-2H3,(H,22,24)/t14-,15+,16-/m0/s1
InChIKeyBYSSTTYBSPEXNY-XHSDSOJGSA-N
XLogP2.29
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 11925964
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9463774
N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 6938468
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 4580054
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649252
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737421
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737431
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737385
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737344
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 11925622
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 11941029
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737560

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 11914464) is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is C[C@H]1[C@@H](NC(=O)COC(=O)CCN2C(=O)COc3ccccc32)CCC[C@@H]1C.
What is the InChIKey of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is BYSSTTYBSPEXNY-XHSDSOJGSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-14-6-5-7-16(15(14)2)22-19(24)12-28-21(26)10-11-23-17-8-3-4-9-18(17)27-13-20(23)25/h3-4,8-9,14-16H,5-7,10-13H2,1-2H3,(H,22,24)/t14-,15+,16-/m0/s1.
What are the key properties of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 388.46 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 11914464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).