(2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid

C9H13NO2 — CID 162530596

IUPAC(2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid
SMILESC=C/C=C\C(=C)C[C@H](N)C(=O)O
InChIInChI=1S/C9H13NO2/c1-3-4-5-7(2)6-8(10)9(11)12/h3-5,8H,1-2,6,10H2,(H,11,12)/b5-4-/t8-/m0/s1
InChIKeyOAQRNIGQSNADOR-LGYSABEFSA-N
MW167.21 g/mol
LogP1.09
Rot. Bonds5

About (2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid

(2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid (PubChem CID 162530596) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid.

Molecular Properties

Compound Name(2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid
PubChem CID162530596
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid
SMILESC=C/C=C\C(=C)C[C@H](N)C(=O)O
InChIInChI=1S/C9H13NO2/c1-3-4-5-7(2)6-8(10)9(11)12/h3-5,8H,1-2,6,10H2,(H,11,12)/b5-4-/t8-/m0/s1
InChIKeyOAQRNIGQSNADOR-LGYSABEFSA-N
XLogP1.09
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,4Z,5Z)-2-amino-4-ethylideneocta-5,7-dienoic acid
CID 146649344
7-methyl-5-methylideneocta-1,3-diene
CID 123347446
(4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane
CID 142823781
(2S)-2-amino-4-fluoropent-4-enoic acid
CID 11240496
2-aminobutanedioic acid;but-2-enedioic acid
CID 173065727
(2S)-2-amino-4-methylidenepentanedioic acid;hydrochloride
CID 46845579
2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride
CID 71340217
(3Z,8Z)-5,7-dimethylideneundeca-1,3,8,10-tetraene
CID 143096583
(2R)-2-amino-4-methylhex-5-enoic acid
CID 143398016
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673

Frequently Asked Questions

What is the IUPAC name of (2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid?
The IUPAC name of (2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid (CID 162530596) is (2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid.
What is the SMILES notation for (2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid?
The canonical SMILES for (2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid is C=C/C=C\C(=C)C[C@H](N)C(=O)O.
What is the InChIKey of (2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid?
The InChIKey is OAQRNIGQSNADOR-LGYSABEFSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-4-5-7(2)6-8(10)9(11)12/h3-5,8H,1-2,6,10H2,(H,11,12)/b5-4-/t8-/m0/s1.
What are the key properties of (2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid?
(2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid has a molecular weight of 167.21 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid is sourced from PubChem (CID 162530596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).