(3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C15H20FNO4 — CID 95170386

IUPAC(3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](c1ccccc1F)[C@@H](N)CC(=O)O
InChIInChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)13(11(17)8-12(18)19)9-6-4-5-7-10(9)16/h4-7,11,13H,8,17H2,1-3H3,(H,18,19)/t11-,13-/m0/s1
InChIKeyDEZWBGFYROZWGM-AAEUAGOBSA-N
MW297.33 g/mol
LogP2.05
Rot. Bonds5

About (3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 95170386) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is (3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID95170386
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name(3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](c1ccccc1F)[C@@H](N)CC(=O)O
InChIInChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)13(11(17)8-12(18)19)9-6-4-5-7-10(9)16/h4-7,11,13H,8,17H2,1-3H3,(H,18,19)/t11-,13-/m0/s1
InChIKeyDEZWBGFYROZWGM-AAEUAGOBSA-N
XLogP2.05
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

(3R,4R)-3-amino-4-(2-chlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 29416174
(3S,4R)-3-amino-5-[(2-methylpropan-2-yl)oxy]-4-naphthalen-1-yl-5-oxopentanoic acid
CID 29416205
(3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 29416345
tert-butyl N-[2-amino-2-(2-fluorophenyl)ethyl]-N-methylcarbamate
CID 116861240
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 90119449
(2R,3S)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176465
(3R)-4-amino-3-(2-fluorophenyl)butanoic acid
CID 55275306
(2R,3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 40787326
2-(2-fluorophenyl)butanedioic acid
CID 50990542
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
(3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid
CID 97013866

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 95170386) is (3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)[C@@H](c1ccccc1F)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is DEZWBGFYROZWGM-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)13(11(17)8-12(18)19)9-6-4-5-7-10(9)16/h4-7,11,13H,8,17H2,1-3H3,(H,18,19)/t11-,13-/m0/s1.
What are the key properties of (3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 297.33 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-amino-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 95170386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).