(3S,5R)-3-amino-7-(4-fluorophenyl)-2,5-dimethylheptanoic acid

C15H22FNO2 — CID 150576041

IUPAC(3S,5R)-3-amino-7-(4-fluorophenyl)-2,5-dimethylheptanoic acid
SMILESCC(C(=O)O)[C@@H](N)C[C@H](C)CCc1ccc(F)cc1
InChIInChI=1S/C15H22FNO2/c1-10(9-14(17)11(2)15(18)19)3-4-12-5-7-13(16)8-6-12/h5-8,10-11,14H,3-4,9,17H2,1-2H3,(H,18,19)/t10-,11?,14+/m1/s1
InChIKeyIMVKAJKYHDYADR-JENJKZFGSA-N
MW267.34 g/mol
LogP2.83
Rot. Bonds7

About (3S,5R)-3-amino-7-(4-fluorophenyl)-2,5-dimethylheptanoic acid

(3S,5R)-3-amino-7-(4-fluorophenyl)-2,5-dimethylheptanoic acid (PubChem CID 150576041) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is (3S,5R)-3-amino-7-(4-fluorophenyl)-2,5-dimethylheptanoic acid.

Molecular Properties

Compound Name(3S,5R)-3-amino-7-(4-fluorophenyl)-2,5-dimethylheptanoic acid
PubChem CID150576041
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name(3S,5R)-3-amino-7-(4-fluorophenyl)-2,5-dimethylheptanoic acid
SMILESCC(C(=O)O)[C@@H](N)C[C@H](C)CCc1ccc(F)cc1
InChIInChI=1S/C15H22FNO2/c1-10(9-14(17)11(2)15(18)19)3-4-12-5-7-13(16)8-6-12/h5-8,10-11,14H,3-4,9,17H2,1-2H3,(H,18,19)/t10-,11?,14+/m1/s1
InChIKeyIMVKAJKYHDYADR-JENJKZFGSA-N
XLogP2.83
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-amino-7-(4-fluorophenyl)-2,5-dimethylheptanoic acid?
The IUPAC name of (3S,5R)-3-amino-7-(4-fluorophenyl)-2,5-dimethylheptanoic acid (CID 150576041) is (3S,5R)-3-amino-7-(4-fluorophenyl)-2,5-dimethylheptanoic acid.
What is the SMILES notation for (3S,5R)-3-amino-7-(4-fluorophenyl)-2,5-dimethylheptanoic acid?
The canonical SMILES for (3S,5R)-3-amino-7-(4-fluorophenyl)-2,5-dimethylheptanoic acid is CC(C(=O)O)[C@@H](N)C[C@H](C)CCc1ccc(F)cc1.
What is the InChIKey of (3S,5R)-3-amino-7-(4-fluorophenyl)-2,5-dimethylheptanoic acid?
The InChIKey is IMVKAJKYHDYADR-JENJKZFGSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-10(9-14(17)11(2)15(18)19)3-4-12-5-7-13(16)8-6-12/h5-8,10-11,14H,3-4,9,17H2,1-2H3,(H,18,19)/t10-,11?,14+/m1/s1.
What are the key properties of (3S,5R)-3-amino-7-(4-fluorophenyl)-2,5-dimethylheptanoic acid?
(3S,5R)-3-amino-7-(4-fluorophenyl)-2,5-dimethylheptanoic acid has a molecular weight of 267.34 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-amino-7-(4-fluorophenyl)-2,5-dimethylheptanoic acid is sourced from PubChem (CID 150576041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).