methyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate

C23H36N2O3 — CID 167121766

IUPACmethyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccccc1CCNC(=O)[C@@H]1CC(C)CC[C@H]1C(C)C
InChIInChI=1S/C23H36N2O3/c1-15(2)19-10-9-16(3)13-20(19)22(26)25-12-11-17-7-5-6-8-18(17)14-21(24)23(27)28-4/h5-8,15-16,19-21H,9-14,24H2,1-4H3,(H,25,26)/t16?,19-,20+,21?/m0/s1
InChIKeyGSLRYRPJDYICFW-IIDVPSHRSA-N
MW388.55 g/mol
LogP3.10
Rot. Bonds8

About methyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate

methyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate (PubChem CID 167121766) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is methyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate
PubChem CID167121766
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Namemethyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccccc1CCNC(=O)[C@@H]1CC(C)CC[C@H]1C(C)C
InChIInChI=1S/C23H36N2O3/c1-15(2)19-10-9-16(3)13-20(19)22(26)25-12-11-17-7-5-6-8-18(17)14-21(24)23(27)28-4/h5-8,15-16,19-21H,9-14,24H2,1-4H3,(H,25,26)/t16?,19-,20+,21?/m0/s1
InChIKeyGSLRYRPJDYICFW-IIDVPSHRSA-N
XLogP3.10
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate with MolForge

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Related Compounds

methyl 2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate
CID 167121819
N-[2-(2-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 66831515
trans-(1R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 67477186
5-methyl-N-(2-phenylethyl)-2-propan-2-ylcyclohexane-1-carboxamide
CID 68625601
(1R,2S,5R)-N-[2-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 167121814
trimethyl-[2-[2-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenoxy]ethyl]azanium
CID 167121855
methyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate
CID 164537973
(1R,2S,5R)-N-[2-(3-hydroxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992196
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
(1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992202
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;ethane
CID 91604695
N-decyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 154148941

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate (CID 167121766) is methyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate is COC(=O)C(N)Cc1ccccc1CCNC(=O)[C@@H]1CC(C)CC[C@H]1C(C)C.
What is the InChIKey of methyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate?
The InChIKey is GSLRYRPJDYICFW-IIDVPSHRSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-15(2)19-10-9-16(3)13-20(19)22(26)25-12-11-17-7-5-6-8-18(17)14-21(24)23(27)28-4/h5-8,15-16,19-21H,9-14,24H2,1-4H3,(H,25,26)/t16?,19-,20+,21?/m0/s1.
What are the key properties of methyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate?
methyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate has a molecular weight of 388.55 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate is sourced from PubChem (CID 167121766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).