methyl 3-[3-amino-4-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]phenyl]propanoate

C20H32N2O2 — CID 138488557

IUPACmethyl 3-[3-amino-4-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC2C[C@H](C)CC[C@H]2C(C)C)c(N)c1
InChIInChI=1S/C20H32N2O2/c1-13(2)16-8-5-14(3)11-19(16)22-18-9-6-15(12-17(18)21)7-10-20(23)24-4/h6,9,12-14,16,19,22H,5,7-8,10-11,21H2,1-4H3/t14-,16+,19?/m1/s1
InChIKeyGLOQHCWSBRRTGF-ZMWCROOCSA-N
MW332.49 g/mol
LogP4.25
Rot. Bonds6

About methyl 3-[3-amino-4-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]phenyl]propanoate

methyl 3-[3-amino-4-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]phenyl]propanoate (PubChem CID 138488557) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]phenyl]propanoate
PubChem CID138488557
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Namemethyl 3-[3-amino-4-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC2C[C@H](C)CC[C@H]2C(C)C)c(N)c1
InChIInChI=1S/C20H32N2O2/c1-13(2)16-8-5-14(3)11-19(16)22-18-9-6-15(12-17(18)21)7-10-20(23)24-4/h6,9,12-14,16,19,22H,5,7-8,10-11,21H2,1-4H3/t14-,16+,19?/m1/s1
InChIKeyGLOQHCWSBRRTGF-ZMWCROOCSA-N
XLogP4.25
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 3-[3-amino-4-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]phenyl]propanoate with MolForge

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Related Compounds

1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride
CID 159396924
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid
CID 43728096
methyl 3-(3-amino-4-bromophenyl)propanoate
CID 84709341
methyl 2-[bis[2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-2-oxoethyl]amino]acetate
CID 132579395
N-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenylmethoxyacetamide
CID 55763891
methyl 3-(4-amino-3-bromophenyl)propanoate
CID 15486660
1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea
CID 46887832
N-(2-methoxyethyl)-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]propanamide
CID 115592406
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate
CID 61308508
2-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline
CID 43719065
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methylphenyl)acetate
CID 23517331

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]phenyl]propanoate?
The IUPAC name of methyl 3-[3-amino-4-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]phenyl]propanoate (CID 138488557) is methyl 3-[3-amino-4-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-amino-4-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]phenyl]propanoate is COC(=O)CCc1ccc(NC2C[C@H](C)CC[C@H]2C(C)C)c(N)c1.
What is the InChIKey of methyl 3-[3-amino-4-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]phenyl]propanoate?
The InChIKey is GLOQHCWSBRRTGF-ZMWCROOCSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-13(2)16-8-5-14(3)11-19(16)22-18-9-6-15(12-17(18)21)7-10-20(23)24-4/h6,9,12-14,16,19,22H,5,7-8,10-11,21H2,1-4H3/t14-,16+,19?/m1/s1.
What are the key properties of methyl 3-[3-amino-4-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]phenyl]propanoate?
methyl 3-[3-amino-4-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]phenyl]propanoate has a molecular weight of 332.49 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]phenyl]propanoate is sourced from PubChem (CID 138488557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).