2-[(2R)-2-amino-2-methyl-4-[5-(5-phenylpentanoyl)furan-2-yl]butoxy]-2-oxoacetic acid

C22H27NO6 — CID 90923704

IUPAC2-[(2R)-2-amino-2-methyl-4-[5-(5-phenylpentanoyl)furan-2-yl]butoxy]-2-oxoacetic acid
SMILESC[C@@](N)(CCc1ccc(C(=O)CCCCc2ccccc2)o1)COC(=O)C(=O)O
InChIInChI=1S/C22H27NO6/c1-22(23,15-28-21(27)20(25)26)14-13-17-11-12-19(29-17)18(24)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-12H,5-6,9-10,13-15,23H2,1H3,(H,25,26)/t22-/m1/s1
InChIKeyYLAIBZINZZKWCN-JOCHJYFZSA-N
MW401.46 g/mol
LogP3.15
Rot. Bonds11

About 2-[(2R)-2-amino-2-methyl-4-[5-(5-phenylpentanoyl)furan-2-yl]butoxy]-2-oxoacetic acid

2-[(2R)-2-amino-2-methyl-4-[5-(5-phenylpentanoyl)furan-2-yl]butoxy]-2-oxoacetic acid (PubChem CID 90923704) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[(2R)-2-amino-2-methyl-4-[5-(5-phenylpentanoyl)furan-2-yl]butoxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2R)-2-amino-2-methyl-4-[5-(5-phenylpentanoyl)furan-2-yl]butoxy]-2-oxoacetic acid
PubChem CID90923704
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name2-[(2R)-2-amino-2-methyl-4-[5-(5-phenylpentanoyl)furan-2-yl]butoxy]-2-oxoacetic acid
SMILESC[C@@](N)(CCc1ccc(C(=O)CCCCc2ccccc2)o1)COC(=O)C(=O)O
InChIInChI=1S/C22H27NO6/c1-22(23,15-28-21(27)20(25)26)14-13-17-11-12-19(29-17)18(24)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-12H,5-6,9-10,13-15,23H2,1H3,(H,25,26)/t22-/m1/s1
InChIKeyYLAIBZINZZKWCN-JOCHJYFZSA-N
XLogP3.15
TPSA119.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]furan-2-yl]-5-phenylpentan-1-one
CID 66672941
(2R)-2-amino-2-methyl-4-[5-(5-phenylpentyl)furan-2-yl]butan-1-ol
CID 66673033
5-(4-phenylbutyl)furan-2-carboxylic acid
CID 86713049
bis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate
CID 66673234
1-[5-(aminomethyl)furan-2-yl]-3-phenylpropan-1-one
CID 116590055
2,2-dimethyl-7-phenylheptan-3-one
CID 13371233
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
CID 66672517
bis[(2R)-2-amino-2-methyl-4-[5-(3-phenylpropoxy)thiophen-2-yl]butyl] 2,3-dihydroxybutanedioate
CID 69337661
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11359833
2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride
CID 160514502
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one
CID 11485789
[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031388

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-amino-2-methyl-4-[5-(5-phenylpentanoyl)furan-2-yl]butoxy]-2-oxoacetic acid?
The IUPAC name of 2-[(2R)-2-amino-2-methyl-4-[5-(5-phenylpentanoyl)furan-2-yl]butoxy]-2-oxoacetic acid (CID 90923704) is 2-[(2R)-2-amino-2-methyl-4-[5-(5-phenylpentanoyl)furan-2-yl]butoxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2R)-2-amino-2-methyl-4-[5-(5-phenylpentanoyl)furan-2-yl]butoxy]-2-oxoacetic acid?
The canonical SMILES for 2-[(2R)-2-amino-2-methyl-4-[5-(5-phenylpentanoyl)furan-2-yl]butoxy]-2-oxoacetic acid is C[C@@](N)(CCc1ccc(C(=O)CCCCc2ccccc2)o1)COC(=O)C(=O)O.
What is the InChIKey of 2-[(2R)-2-amino-2-methyl-4-[5-(5-phenylpentanoyl)furan-2-yl]butoxy]-2-oxoacetic acid?
The InChIKey is YLAIBZINZZKWCN-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27NO6/c1-22(23,15-28-21(27)20(25)26)14-13-17-11-12-19(29-17)18(24)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-12H,5-6,9-10,13-15,23H2,1H3,(H,25,26)/t22-/m1/s1.
What are the key properties of 2-[(2R)-2-amino-2-methyl-4-[5-(5-phenylpentanoyl)furan-2-yl]butoxy]-2-oxoacetic acid?
2-[(2R)-2-amino-2-methyl-4-[5-(5-phenylpentanoyl)furan-2-yl]butoxy]-2-oxoacetic acid has a molecular weight of 401.46 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-amino-2-methyl-4-[5-(5-phenylpentanoyl)furan-2-yl]butoxy]-2-oxoacetic acid is sourced from PubChem (CID 90923704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).