2-amino-5-[[4-(2-fluoroethylamino)phenyl]methyl]hexanedioic acid

C15H21FN2O4 — CID 175284109

IUPAC2-amino-5-[[4-(2-fluoroethylamino)phenyl]methyl]hexanedioic acid
SMILESNC(CCC(Cc1ccc(NCCF)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H21FN2O4/c16-7-8-18-12-4-1-10(2-5-12)9-11(14(19)20)3-6-13(17)15(21)22/h1-2,4-5,11,13,18H,3,6-9,17H2,(H,19,20)(H,21,22)
InChIKeyKZBQAFOOFQRNCL-UHFFFAOYSA-N
MW312.34 g/mol
LogP1.50
Rot. Bonds10

About 2-amino-5-[[4-(2-fluoroethylamino)phenyl]methyl]hexanedioic acid

2-amino-5-[[4-(2-fluoroethylamino)phenyl]methyl]hexanedioic acid (PubChem CID 175284109) has the molecular formula C15H21FN2O4 and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-amino-5-[[4-(2-fluoroethylamino)phenyl]methyl]hexanedioic acid.

Molecular Properties

Compound Name2-amino-5-[[4-(2-fluoroethylamino)phenyl]methyl]hexanedioic acid
PubChem CID175284109
Molecular FormulaC15H21FN2O4
Molecular Weight312.34 g/mol
Exact Mass312.15
IUPAC Name2-amino-5-[[4-(2-fluoroethylamino)phenyl]methyl]hexanedioic acid
SMILESNC(CCC(Cc1ccc(NCCF)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H21FN2O4/c16-7-8-18-12-4-1-10(2-5-12)9-11(14(19)20)3-6-13(17)15(21)22/h1-2,4-5,11,13,18H,3,6-9,17H2,(H,19,20)(H,21,22)
InChIKeyKZBQAFOOFQRNCL-UHFFFAOYSA-N
XLogP1.50
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5S)-2-amino-5-[(4-iodophenyl)methyl]hexanedioic acid
CID 53239315
(2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid
CID 122404981
2-amino-3-[4-(ethylamino)phenyl]propanoic acid;dihydrochloride
CID 22603322
2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid
CID 70675128
(2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid
CID 89445670
(2S)-2-amino-3-[4-(2-morpholin-4-ylethylamino)phenyl]propanoic acid
CID 130323279
(2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid
CID 59773787
2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane
CID 145486712
(2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid
CID 139665343
2-amino-3-[4-[[3-(ethylamino)-3-methoxypropyl]amino]phenyl]propanoic acid
CID 143283889
(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 104681512

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[4-(2-fluoroethylamino)phenyl]methyl]hexanedioic acid?
The IUPAC name of 2-amino-5-[[4-(2-fluoroethylamino)phenyl]methyl]hexanedioic acid (CID 175284109) is 2-amino-5-[[4-(2-fluoroethylamino)phenyl]methyl]hexanedioic acid.
What is the SMILES notation for 2-amino-5-[[4-(2-fluoroethylamino)phenyl]methyl]hexanedioic acid?
The canonical SMILES for 2-amino-5-[[4-(2-fluoroethylamino)phenyl]methyl]hexanedioic acid is NC(CCC(Cc1ccc(NCCF)cc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-5-[[4-(2-fluoroethylamino)phenyl]methyl]hexanedioic acid?
The InChIKey is KZBQAFOOFQRNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4/c16-7-8-18-12-4-1-10(2-5-12)9-11(14(19)20)3-6-13(17)15(21)22/h1-2,4-5,11,13,18H,3,6-9,17H2,(H,19,20)(H,21,22).
What are the key properties of 2-amino-5-[[4-(2-fluoroethylamino)phenyl]methyl]hexanedioic acid?
2-amino-5-[[4-(2-fluoroethylamino)phenyl]methyl]hexanedioic acid has a molecular weight of 312.34 g/mol, XLogP of 1.50, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[4-(2-fluoroethylamino)phenyl]methyl]hexanedioic acid is sourced from PubChem (CID 175284109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).