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

C22H30N2O5 — CID 11925964

IUPAC[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C22H30N2O5/c1-14-7-6-8-17(15(14)2)23-22(27)16(3)29-21(26)11-12-24-18-9-4-5-10-19(18)28-13-20(24)25/h4-5,9-10,14-17H,6-8,11-13H2,1-3H3,(H,23,27)/t14-,15+,16+,17+/m0/s1
InChIKeyYDMQQFJCRTWUKV-YLFCFFPRSA-N
MW402.49 g/mol
LogP2.67
Rot. Bonds6

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

[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 11925964) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-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-benzoxazin-4-yl)propanoate
PubChem CID11925964
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C22H30N2O5/c1-14-7-6-8-17(15(14)2)23-22(27)16(3)29-21(26)11-12-24-18-9-4-5-10-19(18)28-13-20(24)25/h4-5,9-10,14-17H,6-8,11-13H2,1-3H3,(H,23,27)/t14-,15+,16+,17+/m0/s1
InChIKeyYDMQQFJCRTWUKV-YLFCFFPRSA-N
XLogP2.67
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.67
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-benzoxazin-4-yl)propanoate with MolForge

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Related Compounds

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 11914464
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 11934841
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
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(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 45355034
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CID 6938468
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CID 9383294
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737480
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383307
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55404315
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
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[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 124739130

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-benzoxazin-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-benzoxazin-4-yl)propanoate (CID 11925964) is [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-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-benzoxazin-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-benzoxazin-4-yl)propanoate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is YDMQQFJCRTWUKV-YLFCFFPRSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-14-7-6-8-17(15(14)2)23-22(27)16(3)29-21(26)11-12-24-18-9-4-5-10-19(18)28-13-20(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-benzoxazin-4-yl)propanoate?
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 402.49 g/mol, XLogP of 2.67, 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-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 11925964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).