(2S)-2-amino-4-(2-fluorophenyl)pentanedioic acid

C11H12FNO4 — CID 172697972

IUPAC(2S)-2-amino-4-(2-fluorophenyl)pentanedioic acid
SMILESN[C@@H](CC(C(=O)O)c1ccccc1F)C(=O)O
InChIInChI=1S/C11H12FNO4/c12-8-4-2-1-3-6(8)7(10(14)15)5-9(13)11(16)17/h1-4,7,9H,5,13H2,(H,14,15)(H,16,17)/t7?,9-/m0/s1
InChIKeyCOQHGITWSLZMRV-NETXQHHPSA-N
MW241.22 g/mol
LogP0.80
Rot. Bonds5

About (2S)-2-amino-4-(2-fluorophenyl)pentanedioic acid

(2S)-2-amino-4-(2-fluorophenyl)pentanedioic acid (PubChem CID 172697972) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is (2S)-2-amino-4-(2-fluorophenyl)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2-fluorophenyl)pentanedioic acid
PubChem CID172697972
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name(2S)-2-amino-4-(2-fluorophenyl)pentanedioic acid
SMILESN[C@@H](CC(C(=O)O)c1ccccc1F)C(=O)O
InChIInChI=1S/C11H12FNO4/c12-8-4-2-1-3-6(8)7(10(14)15)5-9(13)11(16)17/h1-4,7,9H,5,13H2,(H,14,15)(H,16,17)/t7?,9-/m0/s1
InChIKeyCOQHGITWSLZMRV-NETXQHHPSA-N
XLogP0.80
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2-fluorophenyl)pentanedioic acid?
The IUPAC name of (2S)-2-amino-4-(2-fluorophenyl)pentanedioic acid (CID 172697972) is (2S)-2-amino-4-(2-fluorophenyl)pentanedioic acid.
What is the SMILES notation for (2S)-2-amino-4-(2-fluorophenyl)pentanedioic acid?
The canonical SMILES for (2S)-2-amino-4-(2-fluorophenyl)pentanedioic acid is N[C@@H](CC(C(=O)O)c1ccccc1F)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(2-fluorophenyl)pentanedioic acid?
The InChIKey is COQHGITWSLZMRV-NETXQHHPSA-N. The full InChI is InChI=1S/C11H12FNO4/c12-8-4-2-1-3-6(8)7(10(14)15)5-9(13)11(16)17/h1-4,7,9H,5,13H2,(H,14,15)(H,16,17)/t7?,9-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2-fluorophenyl)pentanedioic acid?
(2S)-2-amino-4-(2-fluorophenyl)pentanedioic acid has a molecular weight of 241.22 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2-fluorophenyl)pentanedioic acid is sourced from PubChem (CID 172697972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).