(2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid

C14H15FN2O4 — CID 89445670

IUPAC(2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid
SMILESN#Cc1ccc(CC(CC[C@H](N)C(=O)O)C(=O)O)cc1[18F]
InChIInChI=1S/C14H15FN2O4/c15-11-6-8(1-2-10(11)7-16)5-9(13(18)19)3-4-12(17)14(20)21/h1-2,6,9,12H,3-5,17H2,(H,18,19)(H,20,21)/t9?,12-/m0/s1/i15-1
InChIKeyBAKBMQXVFXGBAW-LJRNYKQSSA-N
MW293.28 g/mol
LogP1.13
Rot. Bonds7

About (2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid

(2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid (PubChem CID 89445670) has the molecular formula C14H15FN2O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is (2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid
PubChem CID89445670
Molecular FormulaC14H15FN2O4
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name(2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid
SMILESN#Cc1ccc(CC(CC[C@H](N)C(=O)O)C(=O)O)cc1[18F]
InChIInChI=1S/C14H15FN2O4/c15-11-6-8(1-2-10(11)7-16)5-9(13(18)19)3-4-12(17)14(20)21/h1-2,6,9,12H,3-5,17H2,(H,18,19)(H,20,21)/t9?,12-/m0/s1/i15-1
InChIKeyBAKBMQXVFXGBAW-LJRNYKQSSA-N
XLogP1.13
TPSA124.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride
CID 129164688
(2S,5S)-2-amino-5-[(4-iodophenyl)methyl]hexanedioic acid
CID 53239315
2-amino-2-(4-cyano-3-fluorophenyl)acetic acid
CID 55297389
2-amino-5-[[4-(2-fluoroethylamino)phenyl]methyl]hexanedioic acid
CID 175284109
methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66718448
2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid
CID 44514147
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate
CID 87083367
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid
CID 104680871
(2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid
CID 139968556
methyl 3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)propanoate
CID 134252226

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid?
The IUPAC name of (2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid (CID 89445670) is (2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid.
What is the SMILES notation for (2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid?
The canonical SMILES for (2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid is N#Cc1ccc(CC(CC[C@H](N)C(=O)O)C(=O)O)cc1[18F].
What is the InChIKey of (2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid?
The InChIKey is BAKBMQXVFXGBAW-LJRNYKQSSA-N. The full InChI is InChI=1S/C14H15FN2O4/c15-11-6-8(1-2-10(11)7-16)5-9(13(18)19)3-4-12(17)14(20)21/h1-2,6,9,12H,3-5,17H2,(H,18,19)(H,20,21)/t9?,12-/m0/s1/i15-1.
What are the key properties of (2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid?
(2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid has a molecular weight of 293.28 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid is sourced from PubChem (CID 89445670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).