(2S,3S)-3-[(2S)-2-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]-2-hydroxy-5-methylhexanoic acid

C19H27FN2O4 — CID 69402739

IUPAC(2S,3S)-3-[(2S)-2-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]-2-hydroxy-5-methylhexanoic acid
SMILESCC(C)C[C@H](C(=O)N1CCNC[C@]1(C)c1ccccc1F)[C@H](O)C(=O)O
InChIInChI=1S/C19H27FN2O4/c1-12(2)10-13(16(23)18(25)26)17(24)22-9-8-21-11-19(22,3)14-6-4-5-7-15(14)20/h4-7,12-13,16,21,23H,8-11H2,1-3H3,(H,25,26)/t13-,16-,19+/m0/s1
InChIKeyQEKWKWXFTPPQLI-IYJAJMOOSA-N
MW366.43 g/mol
LogP1.58
Rot. Bonds6

About (2S,3S)-3-[(2S)-2-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]-2-hydroxy-5-methylhexanoic acid

(2S,3S)-3-[(2S)-2-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]-2-hydroxy-5-methylhexanoic acid (PubChem CID 69402739) has the molecular formula C19H27FN2O4 and a molecular weight of 366.43 g/mol. Its IUPAC name is (2S,3S)-3-[(2S)-2-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]-2-hydroxy-5-methylhexanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-[(2S)-2-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]-2-hydroxy-5-methylhexanoic acid
PubChem CID69402739
Molecular FormulaC19H27FN2O4
Molecular Weight366.43 g/mol
Exact Mass366.20
IUPAC Name(2S,3S)-3-[(2S)-2-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]-2-hydroxy-5-methylhexanoic acid
SMILESCC(C)C[C@H](C(=O)N1CCNC[C@]1(C)c1ccccc1F)[C@H](O)C(=O)O
InChIInChI=1S/C19H27FN2O4/c1-12(2)10-13(16(23)18(25)26)17(24)22-9-8-21-11-19(22,3)14-6-4-5-7-15(14)20/h4-7,12-13,16,21,23H,8-11H2,1-3H3,(H,25,26)/t13-,16-,19+/m0/s1
InChIKeyQEKWKWXFTPPQLI-IYJAJMOOSA-N
XLogP1.58
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-[(2R)-2-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 91257888
(2S,3S)-2-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylhexanoic acid
CID 69402628
(2S,3S)-3-[(2R)-2-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 87814417
(2S,3S)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 87814537
(2S,3S)-N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbonyl]hexanamide
CID 87837003
(2S,3S)-3-[(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 87827997
2-(2-fluorophenyl)-2-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]piperazine-1-carboxylic acid
CID 67711484
(2S)-2-amino-N-[1-(2-fluorophenyl)cyclopropyl]-4-methylpentanamide
CID 110482468
3-methyl-N-(3-methyl-1-phenylbutyl)piperidine-3-carboxamide
CID 63131193
2-methyl-2-phenyl-1-propan-2-ylpiperazine
CID 64845830
3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403904
(2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-(5-phenyl-2-pyridinyl)piperazine-1-carbonyl]hexanoic acid
CID 67332579

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2S)-2-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]-2-hydroxy-5-methylhexanoic acid?
The IUPAC name of (2S,3S)-3-[(2S)-2-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]-2-hydroxy-5-methylhexanoic acid (CID 69402739) is (2S,3S)-3-[(2S)-2-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]-2-hydroxy-5-methylhexanoic acid.
What is the SMILES notation for (2S,3S)-3-[(2S)-2-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]-2-hydroxy-5-methylhexanoic acid?
The canonical SMILES for (2S,3S)-3-[(2S)-2-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]-2-hydroxy-5-methylhexanoic acid is CC(C)C[C@H](C(=O)N1CCNC[C@]1(C)c1ccccc1F)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-3-[(2S)-2-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]-2-hydroxy-5-methylhexanoic acid?
The InChIKey is QEKWKWXFTPPQLI-IYJAJMOOSA-N. The full InChI is InChI=1S/C19H27FN2O4/c1-12(2)10-13(16(23)18(25)26)17(24)22-9-8-21-11-19(22,3)14-6-4-5-7-15(14)20/h4-7,12-13,16,21,23H,8-11H2,1-3H3,(H,25,26)/t13-,16-,19+/m0/s1.
What are the key properties of (2S,3S)-3-[(2S)-2-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]-2-hydroxy-5-methylhexanoic acid?
(2S,3S)-3-[(2S)-2-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]-2-hydroxy-5-methylhexanoic acid has a molecular weight of 366.43 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2S)-2-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]-2-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 69402739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).