[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate

C22H32N2O4 — CID 11918227

IUPAC[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1C
InChIInChI=1S/C22H32N2O4/c1-13-9-10-18(11-15(13)3)22(27)23-12-20(25)28-17(5)21(26)24-19-8-6-7-14(2)16(19)4/h9-11,14,16-17,19H,6-8,12H2,1-5H3,(H,23,27)(H,24,26)/t14-,16-,17+,19-/m0/s1
InChIKeyVOQXAXSSOSFENL-RMRDIRSESA-N
MW388.51 g/mol
LogP2.91
Rot. Bonds6

About [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate

[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate (PubChem CID 11918227) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
PubChem CID11918227
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1C
InChIInChI=1S/C22H32N2O4/c1-13-9-10-18(11-15(13)3)22(27)23-12-20(25)28-17(5)21(26)24-19-8-6-7-14(2)16(19)4/h9-11,14,16-17,19H,6-8,12H2,1-5H3,(H,23,27)(H,24,26)/t14-,16-,17+,19-/m0/s1
InChIKeyVOQXAXSSOSFENL-RMRDIRSESA-N
XLogP2.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate with MolForge

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Related Compounds

[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 11915773
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 11918188
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 11918201
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 11908713
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 11908714
[(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 99845016
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 11926076
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 98604511
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 24978733
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783269
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 11930702
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 11930703

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The IUPAC name of [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate (CID 11918227) is [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The canonical SMILES for [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1C.
What is the InChIKey of [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The InChIKey is VOQXAXSSOSFENL-RMRDIRSESA-N. The full InChI is InChI=1S/C22H32N2O4/c1-13-9-10-18(11-15(13)3)22(27)23-12-20(25)28-17(5)21(26)24-19-8-6-7-14(2)16(19)4/h9-11,14,16-17,19H,6-8,12H2,1-5H3,(H,23,27)(H,24,26)/t14-,16-,17+,19-/m0/s1.
What are the key properties of [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate has a molecular weight of 388.51 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 11918227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).