[2-amino-1-(4-fluorophenyl)-4,5-dihydroxy-2-methylpentan-3-yl] propanoate

C15H22FNO4 — CID 70466832

IUPAC[2-amino-1-(4-fluorophenyl)-4,5-dihydroxy-2-methylpentan-3-yl] propanoate
SMILESCCC(=O)OC(C(O)CO)C(C)(N)Cc1ccc(F)cc1
InChIInChI=1S/C15H22FNO4/c1-3-13(20)21-14(12(19)9-18)15(2,17)8-10-4-6-11(16)7-5-10/h4-7,12,14,18-19H,3,8-9,17H2,1-2H3
InChIKeyDTHKFCVXEPEIBC-UHFFFAOYSA-N
MW299.34 g/mol
LogP0.76
Rot. Bonds7

About [2-amino-1-(4-fluorophenyl)-4,5-dihydroxy-2-methylpentan-3-yl] propanoate

[2-amino-1-(4-fluorophenyl)-4,5-dihydroxy-2-methylpentan-3-yl] propanoate (PubChem CID 70466832) has the molecular formula C15H22FNO4 and a molecular weight of 299.34 g/mol. Its IUPAC name is [2-amino-1-(4-fluorophenyl)-4,5-dihydroxy-2-methylpentan-3-yl] propanoate.

Molecular Properties

Compound Name[2-amino-1-(4-fluorophenyl)-4,5-dihydroxy-2-methylpentan-3-yl] propanoate
PubChem CID70466832
Molecular FormulaC15H22FNO4
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name[2-amino-1-(4-fluorophenyl)-4,5-dihydroxy-2-methylpentan-3-yl] propanoate
SMILESCCC(=O)OC(C(O)CO)C(C)(N)Cc1ccc(F)cc1
InChIInChI=1S/C15H22FNO4/c1-3-13(20)21-14(12(19)9-18)15(2,17)8-10-4-6-11(16)7-5-10/h4-7,12,14,18-19H,3,8-9,17H2,1-2H3
InChIKeyDTHKFCVXEPEIBC-UHFFFAOYSA-N
XLogP0.76
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-amino-1-(4-fluorophenyl)-4,5-dihydroxy-2-methylpentan-3-yl] propanoate?
The IUPAC name of [2-amino-1-(4-fluorophenyl)-4,5-dihydroxy-2-methylpentan-3-yl] propanoate (CID 70466832) is [2-amino-1-(4-fluorophenyl)-4,5-dihydroxy-2-methylpentan-3-yl] propanoate.
What is the SMILES notation for [2-amino-1-(4-fluorophenyl)-4,5-dihydroxy-2-methylpentan-3-yl] propanoate?
The canonical SMILES for [2-amino-1-(4-fluorophenyl)-4,5-dihydroxy-2-methylpentan-3-yl] propanoate is CCC(=O)OC(C(O)CO)C(C)(N)Cc1ccc(F)cc1.
What is the InChIKey of [2-amino-1-(4-fluorophenyl)-4,5-dihydroxy-2-methylpentan-3-yl] propanoate?
The InChIKey is DTHKFCVXEPEIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO4/c1-3-13(20)21-14(12(19)9-18)15(2,17)8-10-4-6-11(16)7-5-10/h4-7,12,14,18-19H,3,8-9,17H2,1-2H3.
What are the key properties of [2-amino-1-(4-fluorophenyl)-4,5-dihydroxy-2-methylpentan-3-yl] propanoate?
[2-amino-1-(4-fluorophenyl)-4,5-dihydroxy-2-methylpentan-3-yl] propanoate has a molecular weight of 299.34 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-(4-fluorophenyl)-4,5-dihydroxy-2-methylpentan-3-yl] propanoate is sourced from PubChem (CID 70466832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).