methyl 3-[3-amino-4-[(1-cyclohexyl-2-methylpropyl)amino]-5-fluorophenyl]pentanoate

C22H35FN2O2 — CID 122588103

IUPACmethyl 3-[3-amino-4-[(1-cyclohexyl-2-methylpropyl)amino]-5-fluorophenyl]pentanoate
SMILESCCC(CC(=O)OC)c1cc(N)c(NC(C(C)C)C2CCCCC2)c(F)c1
InChIInChI=1S/C22H35FN2O2/c1-5-15(13-20(26)27-4)17-11-18(23)22(19(24)12-17)25-21(14(2)3)16-9-7-6-8-10-16/h11-12,14-16,21,25H,5-10,13,24H2,1-4H3
InChIKeyOKYMYINDZIWKHX-UHFFFAOYSA-N
MW378.53 g/mol
LogP5.48
Rot. Bonds8

About methyl 3-[3-amino-4-[(1-cyclohexyl-2-methylpropyl)amino]-5-fluorophenyl]pentanoate

methyl 3-[3-amino-4-[(1-cyclohexyl-2-methylpropyl)amino]-5-fluorophenyl]pentanoate (PubChem CID 122588103) has the molecular formula C22H35FN2O2 and a molecular weight of 378.53 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[(1-cyclohexyl-2-methylpropyl)amino]-5-fluorophenyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[(1-cyclohexyl-2-methylpropyl)amino]-5-fluorophenyl]pentanoate
PubChem CID122588103
Molecular FormulaC22H35FN2O2
Molecular Weight378.53 g/mol
Exact Mass378.27
IUPAC Namemethyl 3-[3-amino-4-[(1-cyclohexyl-2-methylpropyl)amino]-5-fluorophenyl]pentanoate
SMILESCCC(CC(=O)OC)c1cc(N)c(NC(C(C)C)C2CCCCC2)c(F)c1
InChIInChI=1S/C22H35FN2O2/c1-5-15(13-20(26)27-4)17-11-18(23)22(19(24)12-17)25-21(14(2)3)16-9-7-6-8-10-16/h11-12,14-16,21,25H,5-10,13,24H2,1-4H3
InChIKeyOKYMYINDZIWKHX-UHFFFAOYSA-N
XLogP5.48
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.53
LogP ≤ 55.48
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-[(1-cyclohexyl-2-methylpropyl)amino]-5-fluorophenyl]pentanoate with MolForge

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Related Compounds

Dfpta
CID 118898844
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-fluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676107
3-{4-[Cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl}butanoicacid
CID 90458187
2-[4-(Cyclohexylamino)-2-fluoro-phenyl]propionic acid
CID 60155530
US9969726, Example 155B
CID 118577400
US10597367, Example 154
CID 155295537
(S)-3-(4-(diisobutylamino)-3-(3-(p-tolyl)ureido)phenyl)butanoic acid
CID 90459399
Hydrocinnamic acid, 3-(2-fluoroethylamino)-, methyl ester, hydrochloride
CID 14597
Ethyl 2-[4-[(4-fluorophenyl)methylamino]phenyl]acetate
CID 5127207
methyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
CID 102255571
methyl (3S)-3-anilino-3-(4-fluorophenyl)-2,2-dimethylpropanoate
CID 102255572
methyl (2S,3S)-2-phenyl-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate
CID 135002925

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[(1-cyclohexyl-2-methylpropyl)amino]-5-fluorophenyl]pentanoate?
The IUPAC name of methyl 3-[3-amino-4-[(1-cyclohexyl-2-methylpropyl)amino]-5-fluorophenyl]pentanoate (CID 122588103) is methyl 3-[3-amino-4-[(1-cyclohexyl-2-methylpropyl)amino]-5-fluorophenyl]pentanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[(1-cyclohexyl-2-methylpropyl)amino]-5-fluorophenyl]pentanoate?
The canonical SMILES for methyl 3-[3-amino-4-[(1-cyclohexyl-2-methylpropyl)amino]-5-fluorophenyl]pentanoate is CCC(CC(=O)OC)c1cc(N)c(NC(C(C)C)C2CCCCC2)c(F)c1.
What is the InChIKey of methyl 3-[3-amino-4-[(1-cyclohexyl-2-methylpropyl)amino]-5-fluorophenyl]pentanoate?
The InChIKey is OKYMYINDZIWKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN2O2/c1-5-15(13-20(26)27-4)17-11-18(23)22(19(24)12-17)25-21(14(2)3)16-9-7-6-8-10-16/h11-12,14-16,21,25H,5-10,13,24H2,1-4H3.
What are the key properties of methyl 3-[3-amino-4-[(1-cyclohexyl-2-methylpropyl)amino]-5-fluorophenyl]pentanoate?
methyl 3-[3-amino-4-[(1-cyclohexyl-2-methylpropyl)amino]-5-fluorophenyl]pentanoate has a molecular weight of 378.53 g/mol, XLogP of 5.48, 8 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-[(1-cyclohexyl-2-methylpropyl)amino]-5-fluorophenyl]pentanoate is sourced from PubChem (CID 122588103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).