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

C20H33FN2O3 — CID 122587701

IUPACmethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-4-methoxybutanoate
SMILESCOCC(CC(=O)OC)c1cc(N)c(N(CC(C)C)CC(C)C)c(F)c1
InChIInChI=1S/C20H33FN2O3/c1-13(2)10-23(11-14(3)4)20-17(21)7-15(8-18(20)22)16(12-25-5)9-19(24)26-6/h7-8,13-14,16H,9-12,22H2,1-6H3
InChIKeyWZVHCKNFQMCKNE-UHFFFAOYSA-N
MW368.49 g/mol
LogP3.82
Rot. Bonds10

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

methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-4-methoxybutanoate (PubChem CID 122587701) has the molecular formula C20H33FN2O3 and a molecular weight of 368.49 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-4-methoxybutanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-4-methoxybutanoate
PubChem CID122587701
Molecular FormulaC20H33FN2O3
Molecular Weight368.49 g/mol
Exact Mass368.25
IUPAC Namemethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-4-methoxybutanoate
SMILESCOCC(CC(=O)OC)c1cc(N)c(N(CC(C)C)CC(C)C)c(F)c1
InChIInChI=1S/C20H33FN2O3/c1-13(2)10-23(11-14(3)4)20-17(21)7-15(8-18(20)22)16(12-25-5)9-19(24)26-6/h7-8,13-14,16H,9-12,22H2,1-6H3
InChIKeyWZVHCKNFQMCKNE-UHFFFAOYSA-N
XLogP3.82
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate
CID 122587275
methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate
CID 122587033
methyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate
CID 122586714
methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate
CID 122586806
methyl 3-(3,5-difluorophenyl)-3-hydroxypropanoate
CID 19770417
methyl (3R)-3-(3,4-difluorophenyl)-3-hydroxypropanoate
CID 138605518
methyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate
CID 122586086
5-chloro-6-fluoro-1-N-(2-methoxyethyl)-1-N-(2-methylpropyl)benzene-1,2,4-triamine
CID 103552877
methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171895606
methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate
CID 171895944
methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate
CID 171896454
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-4-methoxybutanoate?
The IUPAC name of methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-4-methoxybutanoate (CID 122587701) is methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-4-methoxybutanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-4-methoxybutanoate?
The canonical SMILES for methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-4-methoxybutanoate is COCC(CC(=O)OC)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]-4-methoxybutanoate?
The InChIKey is WZVHCKNFQMCKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN2O3/c1-13(2)10-23(11-14(3)4)20-17(21)7-15(8-18(20)22)16(12-25-5)9-19(24)26-6/h7-8,13-14,16H,9-12,22H2,1-6H3.
What are the key properties of methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-4-methoxybutanoate?
methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-4-methoxybutanoate has a molecular weight of 368.49 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-4-methoxybutanoate is sourced from PubChem (CID 122587701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).