(E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid

C9H17NO3 — CID 5282047

IUPAC(E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H](N)C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-4-5-6(2)8(11)7(10)9(12)13/h3-4,6-8,11H,5,10H2,1-2H3,(H,12,13)/b4-3+/t6-,7+,8-/m1/s1
InChIKeyRPALEGQGCGCFCX-FIWMUJSFSA-N
MW187.24 g/mol
LogP0.36
Rot. Bonds5

About (E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid

(E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid (PubChem CID 5282047) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid.

Molecular Properties

Compound Name(E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid
PubChem CID5282047
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H](N)C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-4-5-6(2)8(11)7(10)9(12)13/h3-4,6-8,11H,5,10H2,1-2H3,(H,12,13)/b4-3+/t6-,7+,8-/m1/s1
InChIKeyRPALEGQGCGCFCX-FIWMUJSFSA-N
XLogP0.36
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid with MolForge

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Related Compounds

(E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 5289446
2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 3371803
(E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid
CID 20820807
(Z,2S)-2-aminohex-4-enoic acid
CID 91998876
(E)-3-hydroxy-4-methyloct-6-enoic acid
CID 87602853
(E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid
CID 155352131
methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate
CID 15735829
(E,4R,5R)-3-ethyl-5-methylnon-7-en-4-ol
CID 89149802
(E,3S,4R)-3,4-dimethyloct-6-enamide
CID 89087152
2-amino-3-methyl-5-oxopentanoic acid
CID 22594684
(E,2R,3R)-1-amino-3-methylhept-5-en-2-ol
CID 163757336
(E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid
CID 88634726

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid?
The IUPAC name of (E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid (CID 5282047) is (E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid.
What is the SMILES notation for (E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid?
The canonical SMILES for (E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid is C/C=C/C[C@@H](C)[C@@H](O)[C@H](N)C(=O)O.
What is the InChIKey of (E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid?
The InChIKey is RPALEGQGCGCFCX-FIWMUJSFSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-4-5-6(2)8(11)7(10)9(12)13/h3-4,6-8,11H,5,10H2,1-2H3,(H,12,13)/b4-3+/t6-,7+,8-/m1/s1.
What are the key properties of (E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid?
(E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid is sourced from PubChem (CID 5282047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).