(E,2S)-6-amino-2-(1-hydroxyethenyl)-6-iodohex-5-enoic acid

C8H12INO3 — CID 163518870

IUPAC(E,2S)-6-amino-2-(1-hydroxyethenyl)-6-iodohex-5-enoic acid
SMILESC=C(O)C(CC/C=C(\N)I)C(=O)O
InChIInChI=1S/C8H12INO3/c1-5(11)6(8(12)13)3-2-4-7(9)10/h4,6,11H,1-3,10H2,(H,12,13)/b7-4-
InChIKeyDJBLNSCTKZFKLD-DAXSKMNVSA-N
MW297.09 g/mol
LogP1.77
Rot. Bonds5

About (E,2S)-6-amino-2-(1-hydroxyethenyl)-6-iodohex-5-enoic acid

(E,2S)-6-amino-2-(1-hydroxyethenyl)-6-iodohex-5-enoic acid (PubChem CID 163518870) has the molecular formula C8H12INO3 and a molecular weight of 297.09 g/mol. Its IUPAC name is (E,2S)-6-amino-2-(1-hydroxyethenyl)-6-iodohex-5-enoic acid.

Molecular Properties

Compound Name(E,2S)-6-amino-2-(1-hydroxyethenyl)-6-iodohex-5-enoic acid
PubChem CID163518870
Molecular FormulaC8H12INO3
Molecular Weight297.09 g/mol
Exact Mass296.99
IUPAC Name(E,2S)-6-amino-2-(1-hydroxyethenyl)-6-iodohex-5-enoic acid
SMILESC=C(O)C(CC/C=C(\N)I)C(=O)O
InChIInChI=1S/C8H12INO3/c1-5(11)6(8(12)13)3-2-4-7(9)10/h4,6,11H,1-3,10H2,(H,12,13)/b7-4-
InChIKeyDJBLNSCTKZFKLD-DAXSKMNVSA-N
XLogP1.77
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.09
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoprop-2-enyl)propanedioic acid
CID 87757863
2-(4,4-difluorobut-3-enyl)propanedioic acid
CID 19082451
2-(1-hydroxyethenyl)pent-4-enoic acid
CID 173039321
benzene;2-but-3-enylpropanedioic acid
CID 174917168
2-(1-hydroxyethenyl)tetradecanamide
CID 141206460
(Z)-7-amino-6-fluoro-2-methylhept-5-enoic acid
CID 59888649
2-(3-oxopent-4-enyl)propanedioic acid
CID 139725128
2-hydroxypentanedioic acid;urea
CID 175478828
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
2-(1-hydroxyethyl)-6-methylhept-5-enoic acid
CID 54182717
5-amino-2-(3-amino-3-oxopropyl)-5-oxopentanoic acid
CID 100986466

Frequently Asked Questions

What is the IUPAC name of (E,2S)-6-amino-2-(1-hydroxyethenyl)-6-iodohex-5-enoic acid?
The IUPAC name of (E,2S)-6-amino-2-(1-hydroxyethenyl)-6-iodohex-5-enoic acid (CID 163518870) is (E,2S)-6-amino-2-(1-hydroxyethenyl)-6-iodohex-5-enoic acid.
What is the SMILES notation for (E,2S)-6-amino-2-(1-hydroxyethenyl)-6-iodohex-5-enoic acid?
The canonical SMILES for (E,2S)-6-amino-2-(1-hydroxyethenyl)-6-iodohex-5-enoic acid is C=C(O)C(CC/C=C(\N)I)C(=O)O.
What is the InChIKey of (E,2S)-6-amino-2-(1-hydroxyethenyl)-6-iodohex-5-enoic acid?
The InChIKey is DJBLNSCTKZFKLD-DAXSKMNVSA-N. The full InChI is InChI=1S/C8H12INO3/c1-5(11)6(8(12)13)3-2-4-7(9)10/h4,6,11H,1-3,10H2,(H,12,13)/b7-4-.
What are the key properties of (E,2S)-6-amino-2-(1-hydroxyethenyl)-6-iodohex-5-enoic acid?
(E,2S)-6-amino-2-(1-hydroxyethenyl)-6-iodohex-5-enoic acid has a molecular weight of 297.09 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-6-amino-2-(1-hydroxyethenyl)-6-iodohex-5-enoic acid is sourced from PubChem (CID 163518870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).