(2S,4R)-2-amino-4-(4-fluorophenyl)hex-5-ynoic acid

C12H12FNO2 — CID 165387166

IUPAC(2S,4R)-2-amino-4-(4-fluorophenyl)hex-5-ynoic acid
SMILESC#C[C@@H](C[C@H](N)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C12H12FNO2/c1-2-8(7-11(14)12(15)16)9-3-5-10(13)6-4-9/h1,3-6,8,11H,7,14H2,(H,15,16)/t8-,11-/m0/s1
InChIKeyIOWDIKGYCQTBEJ-KWQFWETISA-N
MW221.23 g/mol
LogP1.34
Rot. Bonds4

About (2S,4R)-2-amino-4-(4-fluorophenyl)hex-5-ynoic acid

(2S,4R)-2-amino-4-(4-fluorophenyl)hex-5-ynoic acid (PubChem CID 165387166) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-(4-fluorophenyl)hex-5-ynoic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-(4-fluorophenyl)hex-5-ynoic acid
PubChem CID165387166
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name(2S,4R)-2-amino-4-(4-fluorophenyl)hex-5-ynoic acid
SMILESC#C[C@@H](C[C@H](N)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C12H12FNO2/c1-2-8(7-11(14)12(15)16)9-3-5-10(13)6-4-9/h1,3-6,8,11H,7,14H2,(H,15,16)/t8-,11-/m0/s1
InChIKeyIOWDIKGYCQTBEJ-KWQFWETISA-N
XLogP1.34
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,4S)-2-acetamido-4-(4-fluorophenyl)hex-5-ynoate
CID 165387165
(3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one
CID 11982832
(2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoic acid
CID 11019837
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
2-amino-3-hydroxypropanoic acid;fluorobenzene
CID 175128385
2-(4-fluorophenyl)hex-5-ynoic acid
CID 79434370
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
(2R,3R)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoic acid
CID 40787336
2-amino-2-[4-(4-fluorophenyl)phenyl]acetic acid
CID 77129028
(2S)-2-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 101158514
5-amino-3-(4-fluorophenyl)hexan-2-one;ethane
CID 143606872
2-amino-5-(4-fluorophenyl)pentanoic acid
CID 83639572

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-(4-fluorophenyl)hex-5-ynoic acid?
The IUPAC name of (2S,4R)-2-amino-4-(4-fluorophenyl)hex-5-ynoic acid (CID 165387166) is (2S,4R)-2-amino-4-(4-fluorophenyl)hex-5-ynoic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-(4-fluorophenyl)hex-5-ynoic acid?
The canonical SMILES for (2S,4R)-2-amino-4-(4-fluorophenyl)hex-5-ynoic acid is C#C[C@@H](C[C@H](N)C(=O)O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-2-amino-4-(4-fluorophenyl)hex-5-ynoic acid?
The InChIKey is IOWDIKGYCQTBEJ-KWQFWETISA-N. The full InChI is InChI=1S/C12H12FNO2/c1-2-8(7-11(14)12(15)16)9-3-5-10(13)6-4-9/h1,3-6,8,11H,7,14H2,(H,15,16)/t8-,11-/m0/s1.
What are the key properties of (2S,4R)-2-amino-4-(4-fluorophenyl)hex-5-ynoic acid?
(2S,4R)-2-amino-4-(4-fluorophenyl)hex-5-ynoic acid has a molecular weight of 221.23 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-amino-4-(4-fluorophenyl)hex-5-ynoic acid is sourced from PubChem (CID 165387166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).