methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-3-phenylpropanoate

C24H33FN2O2 — CID 122587291

IUPACmethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1cc(N)c(N(CC(C)C)CC(C)C)c(F)c1
InChIInChI=1S/C24H33FN2O2/c1-16(2)14-27(15-17(3)4)24-21(25)11-19(12-22(24)26)20(13-23(28)29-5)18-9-7-6-8-10-18/h6-12,16-17,20H,13-15,26H2,1-5H3
InChIKeyHSHZNOQHLQCOQC-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.22
Rot. Bonds9

About methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-3-phenylpropanoate

methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-3-phenylpropanoate (PubChem CID 122587291) has the molecular formula C24H33FN2O2 and a molecular weight of 400.54 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-3-phenylpropanoate
PubChem CID122587291
Molecular FormulaC24H33FN2O2
Molecular Weight400.54 g/mol
Exact Mass400.25
IUPAC Namemethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1cc(N)c(N(CC(C)C)CC(C)C)c(F)c1
InChIInChI=1S/C24H33FN2O2/c1-16(2)14-27(15-17(3)4)24-21(25)11-19(12-22(24)26)20(13-23(28)29-5)18-9-7-6-8-10-18/h6-12,16-17,20H,13-15,26H2,1-5H3
InChIKeyHSHZNOQHLQCOQC-UHFFFAOYSA-N
XLogP5.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dfpta
CID 118898844
Ido-IN-4
CID 118676157
(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 90460360
(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 117614157
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-fluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676107
(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676177
3-{4-[Cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl}butanoicacid
CID 90458187
(3R)-3-{4-[bis(2-methylpropyl)amino]-3-[2-(4-cyanophenyl)acetamido]phenyl}butanoic acid
CID 90458933
(S)-3-(4-(diisobutylamino)-3-(3-(p-tolyl)ureido)phenyl)butanoic acid
CID 90459399
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676159
cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676178
cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-cyclopropylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676184

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-3-phenylpropanoate?
The IUPAC name of methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-3-phenylpropanoate (CID 122587291) is methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-3-phenylpropanoate is COC(=O)CC(c1ccccc1)c1cc(N)c(N(CC(C)C)CC(C)C)c(F)c1.
What is the InChIKey of methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-3-phenylpropanoate?
The InChIKey is HSHZNOQHLQCOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O2/c1-16(2)14-27(15-17(3)4)24-21(25)11-19(12-22(24)26)20(13-23(28)29-5)18-9-7-6-8-10-18/h6-12,16-17,20H,13-15,26H2,1-5H3.
What are the key properties of methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-3-phenylpropanoate?
methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-3-phenylpropanoate has a molecular weight of 400.54 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-3-phenylpropanoate is sourced from PubChem (CID 122587291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).