(2S,5S)-2-amino-5-[(4-iodophenyl)methyl]hexanedioic acid

C13H16INO4 — CID 53239315

IUPAC(2S,5S)-2-amino-5-[(4-iodophenyl)methyl]hexanedioic acid
SMILESN[C@@H](CC[C@@H](Cc1ccc([125I])cc1)C(=O)O)C(=O)O
InChIInChI=1S/C13H16INO4/c14-10-4-1-8(2-5-10)7-9(12(16)17)3-6-11(15)13(18)19/h1-2,4-5,9,11H,3,6-7,15H2,(H,16,17)(H,18,19)/t9-,11-/m0/s1/i14-2
InChIKeyXHQCSIMWHMZZMC-PBSMCILXSA-N
MW375.18 g/mol
LogP1.73
Rot. Bonds7

About (2S,5S)-2-amino-5-[(4-iodophenyl)methyl]hexanedioic acid

(2S,5S)-2-amino-5-[(4-iodophenyl)methyl]hexanedioic acid (PubChem CID 53239315) has the molecular formula C13H16INO4 and a molecular weight of 375.18 g/mol. Its IUPAC name is (2S,5S)-2-amino-5-[(4-iodophenyl)methyl]hexanedioic acid.

Molecular Properties

Compound Name(2S,5S)-2-amino-5-[(4-iodophenyl)methyl]hexanedioic acid
PubChem CID53239315
Molecular FormulaC13H16INO4
Molecular Weight375.18 g/mol
Exact Mass375.01
IUPAC Name(2S,5S)-2-amino-5-[(4-iodophenyl)methyl]hexanedioic acid
SMILESN[C@@H](CC[C@@H](Cc1ccc([125I])cc1)C(=O)O)C(=O)O
InChIInChI=1S/C13H16INO4/c14-10-4-1-8(2-5-10)7-9(12(16)17)3-6-11(15)13(18)19/h1-2,4-5,9,11H,3,6-7,15H2,(H,16,17)(H,18,19)/t9-,11-/m0/s1/i14-2
InChIKeyXHQCSIMWHMZZMC-PBSMCILXSA-N
XLogP1.73
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[[4-(2-fluoroethylamino)phenyl]methyl]hexanedioic acid
CID 175284109
(2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid
CID 89445670
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
4-amino-2-benzylbutanoic acid
CID 16679765
4-amino-2-[(4-iodophenyl)methyl]butanoic acid
CID 104680959
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid
CID 122404981
(2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid
CID 139665343
(2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid
CID 163793587

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-amino-5-[(4-iodophenyl)methyl]hexanedioic acid?
The IUPAC name of (2S,5S)-2-amino-5-[(4-iodophenyl)methyl]hexanedioic acid (CID 53239315) is (2S,5S)-2-amino-5-[(4-iodophenyl)methyl]hexanedioic acid.
What is the SMILES notation for (2S,5S)-2-amino-5-[(4-iodophenyl)methyl]hexanedioic acid?
The canonical SMILES for (2S,5S)-2-amino-5-[(4-iodophenyl)methyl]hexanedioic acid is N[C@@H](CC[C@@H](Cc1ccc([125I])cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S,5S)-2-amino-5-[(4-iodophenyl)methyl]hexanedioic acid?
The InChIKey is XHQCSIMWHMZZMC-PBSMCILXSA-N. The full InChI is InChI=1S/C13H16INO4/c14-10-4-1-8(2-5-10)7-9(12(16)17)3-6-11(15)13(18)19/h1-2,4-5,9,11H,3,6-7,15H2,(H,16,17)(H,18,19)/t9-,11-/m0/s1/i14-2.
What are the key properties of (2S,5S)-2-amino-5-[(4-iodophenyl)methyl]hexanedioic acid?
(2S,5S)-2-amino-5-[(4-iodophenyl)methyl]hexanedioic acid has a molecular weight of 375.18 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-amino-5-[(4-iodophenyl)methyl]hexanedioic acid is sourced from PubChem (CID 53239315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).