[(2R)-2-acetamido-4-(furan-2-yl)-2-methylbutyl] acetate;bis(2-amino-4-(furan-2-yl)-2-methylbutan-1-ol)

C31H49N3O8 — CID 68877985

IUPAC[(2R)-2-acetamido-4-(furan-2-yl)-2-methylbutyl] acetate;bis(2-amino-4-(furan-2-yl)-2-methylbutan-1-ol)
SMILESCC(=O)N[C@](C)(CCc1ccco1)COC(C)=O.CC(N)(CO)CCc1ccco1.CC(N)(CO)CCc1ccco1
InChIInChI=1S/C13H19NO4.2C9H15NO2/c1-10(15)14-13(3,9-18-11(2)16)7-6-12-5-4-8-17-12;2*1-9(10,7-11)5-4-8-3-2-6-12-8/h4-5,8H,6-7,9H2,1-3H3,(H,14,15);2*2-3,6,11H,4-5,7,10H2,1H3/t13-;;/m1../s1
InChIKeyIZWUFGPUDWVYCT-FFXKMJQXSA-N
MW591.75 g/mol
LogP3.51
Rot. Bonds14

About [(2R)-2-acetamido-4-(furan-2-yl)-2-methylbutyl] acetate;bis(2-amino-4-(furan-2-yl)-2-methylbutan-1-ol)

[(2R)-2-acetamido-4-(furan-2-yl)-2-methylbutyl] acetate;bis(2-amino-4-(furan-2-yl)-2-methylbutan-1-ol) (PubChem CID 68877985) has the molecular formula C31H49N3O8 and a molecular weight of 591.75 g/mol. Its IUPAC name is [(2R)-2-acetamido-4-(furan-2-yl)-2-methylbutyl] acetate;bis(2-amino-4-(furan-2-yl)-2-methylbutan-1-ol).

Molecular Properties

Compound Name[(2R)-2-acetamido-4-(furan-2-yl)-2-methylbutyl] acetate;bis(2-amino-4-(furan-2-yl)-2-methylbutan-1-ol)
PubChem CID68877985
Molecular FormulaC31H49N3O8
Molecular Weight591.75 g/mol
Exact Mass591.35
IUPAC Name[(2R)-2-acetamido-4-(furan-2-yl)-2-methylbutyl] acetate;bis(2-amino-4-(furan-2-yl)-2-methylbutan-1-ol)
SMILESCC(=O)N[C@](C)(CCc1ccco1)COC(C)=O.CC(N)(CO)CCc1ccco1.CC(N)(CO)CCc1ccco1
InChIInChI=1S/C13H19NO4.2C9H15NO2/c1-10(15)14-13(3,9-18-11(2)16)7-6-12-5-4-8-17-12;2*1-9(10,7-11)5-4-8-3-2-6-12-8/h4-5,8H,6-7,9H2,1-3H3,(H,14,15);2*2-3,6,11H,4-5,7,10H2,1H3/t13-;;/m1../s1
InChIKeyIZWUFGPUDWVYCT-FFXKMJQXSA-N
XLogP3.51
TPSA187.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.75
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R)-2-acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate
CID 66672660
[5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate
CID 101173715
N-(1-amino-2-methylpropan-2-yl)-3-(furan-2-yl)propanamide
CID 63193685
(3-acetamido-3-methyl-5-phenylpentyl) acetate
CID 10683940
3-(furan-2-yl)-N-(1-hydroxy-2-phenylpropan-2-yl)propanamide
CID 105058834
tert-butyl 3-(furan-2-yl)propanoate
CID 63897010
6-(furan-2-yl)hexane-2,4-dione
CID 155288881
[2-(methylamino)-2-oxoethyl] 3-(furan-2-yl)propanoate
CID 78763973
3-amino-1-(furan-2-yl)-3-methylbutan-2-one
CID 82413823
ethyl 5-(furan-2-yl)-3-oxopentanoate
CID 10846117
N-(furan-2-ylmethyl)acetamide
CID 2394850
3-(furan-2-yl)-N-(2-oxopropyl)propanamide
CID 64996773

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetamido-4-(furan-2-yl)-2-methylbutyl] acetate;bis(2-amino-4-(furan-2-yl)-2-methylbutan-1-ol)?
The IUPAC name of [(2R)-2-acetamido-4-(furan-2-yl)-2-methylbutyl] acetate;bis(2-amino-4-(furan-2-yl)-2-methylbutan-1-ol) (CID 68877985) is [(2R)-2-acetamido-4-(furan-2-yl)-2-methylbutyl] acetate;bis(2-amino-4-(furan-2-yl)-2-methylbutan-1-ol).
What is the SMILES notation for [(2R)-2-acetamido-4-(furan-2-yl)-2-methylbutyl] acetate;bis(2-amino-4-(furan-2-yl)-2-methylbutan-1-ol)?
The canonical SMILES for [(2R)-2-acetamido-4-(furan-2-yl)-2-methylbutyl] acetate;bis(2-amino-4-(furan-2-yl)-2-methylbutan-1-ol) is CC(=O)N[C@](C)(CCc1ccco1)COC(C)=O.CC(N)(CO)CCc1ccco1.CC(N)(CO)CCc1ccco1.
What is the InChIKey of [(2R)-2-acetamido-4-(furan-2-yl)-2-methylbutyl] acetate;bis(2-amino-4-(furan-2-yl)-2-methylbutan-1-ol)?
The InChIKey is IZWUFGPUDWVYCT-FFXKMJQXSA-N. The full InChI is InChI=1S/C13H19NO4.2C9H15NO2/c1-10(15)14-13(3,9-18-11(2)16)7-6-12-5-4-8-17-12;2*1-9(10,7-11)5-4-8-3-2-6-12-8/h4-5,8H,6-7,9H2,1-3H3,(H,14,15);2*2-3,6,11H,4-5,7,10H2,1H3/t13-;;/m1../s1.
What are the key properties of [(2R)-2-acetamido-4-(furan-2-yl)-2-methylbutyl] acetate;bis(2-amino-4-(furan-2-yl)-2-methylbutan-1-ol)?
[(2R)-2-acetamido-4-(furan-2-yl)-2-methylbutyl] acetate;bis(2-amino-4-(furan-2-yl)-2-methylbutan-1-ol) has a molecular weight of 591.75 g/mol, XLogP of 3.51, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetamido-4-(furan-2-yl)-2-methylbutyl] acetate;bis(2-amino-4-(furan-2-yl)-2-methylbutan-1-ol) is sourced from PubChem (CID 68877985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).