3-[amino-(3-fluorophenyl)methyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C15H20FNO5 — CID 174473868

IUPAC3-[amino-(3-fluorophenyl)methyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C(C(O)C(=O)O)C(N)c1cccc(F)c1
InChIInChI=1S/C15H20FNO5/c1-15(2,3)22-14(21)10(12(18)13(19)20)11(17)8-5-4-6-9(16)7-8/h4-7,10-12,18H,17H2,1-3H3,(H,19,20)
InChIKeyMPVVZYKYUYOMQV-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.23
Rot. Bonds5

About 3-[amino-(3-fluorophenyl)methyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

3-[amino-(3-fluorophenyl)methyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 174473868) has the molecular formula C15H20FNO5 and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-[amino-(3-fluorophenyl)methyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[amino-(3-fluorophenyl)methyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID174473868
Molecular FormulaC15H20FNO5
Molecular Weight313.33 g/mol
Exact Mass313.13
IUPAC Name3-[amino-(3-fluorophenyl)methyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C(C(O)C(=O)O)C(N)c1cccc(F)c1
InChIInChI=1S/C15H20FNO5/c1-15(2,3)22-14(21)10(12(18)13(19)20)11(17)8-5-4-6-9(16)7-8/h4-7,10-12,18H,17H2,1-3H3,(H,19,20)
InChIKeyMPVVZYKYUYOMQV-UHFFFAOYSA-N
XLogP1.23
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3R)-2-[(R)-amino(phenyl)methyl]-3-hydroxybutanoate
CID 11020510
(S)-Methyl 3-amino-3-phenylpropanoate (2R,3R)-2,3-dihydroxysuccinate
CID 121229139
2-[Amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445012
2-[Amino-(2-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445016
2-[Amino-(3-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445017
ethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 54158235
ethyl (2R,3S)-3-amino-3-(2-fluorophenyl)-2-hydroxypropanoate
CID 54190469
(2R)-3-amino-4-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923705
(2S)-3-amino-4-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923733
(2S)-3-amino-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923740
(2R)-2-[amino-(2-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57367699
1-O-tert-butyl 4-O-ethyl 2-[amino-(2,4,5-trifluorophenyl)methyl]butanedioate
CID 57519277

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(3-fluorophenyl)methyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 3-[amino-(3-fluorophenyl)methyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 174473868) is 3-[amino-(3-fluorophenyl)methyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 3-[amino-(3-fluorophenyl)methyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 3-[amino-(3-fluorophenyl)methyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)C(C(O)C(=O)O)C(N)c1cccc(F)c1.
What is the InChIKey of 3-[amino-(3-fluorophenyl)methyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is MPVVZYKYUYOMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO5/c1-15(2,3)22-14(21)10(12(18)13(19)20)11(17)8-5-4-6-9(16)7-8/h4-7,10-12,18H,17H2,1-3H3,(H,19,20).
What are the key properties of 3-[amino-(3-fluorophenyl)methyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
3-[amino-(3-fluorophenyl)methyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 313.33 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(3-fluorophenyl)methyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 174473868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).