(E,2S,3R)-3-hydroxy-2-(methylamino)oct-6-enoic acid

C9H17NO3 — CID 14162012

IUPAC(E,2S,3R)-3-hydroxy-2-(methylamino)oct-6-enoic acid
SMILESC/C=C/CC[C@@H](O)[C@H](NC)C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-4-5-6-7(11)8(10-2)9(12)13/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,12,13)/b4-3+/t7-,8+/m1/s1
InChIKeyXDQPGMIWDUWKGP-ZGNIKFQOSA-N
MW187.24 g/mol
LogP0.38
Rot. Bonds6

About (E,2S,3R)-3-hydroxy-2-(methylamino)oct-6-enoic acid

(E,2S,3R)-3-hydroxy-2-(methylamino)oct-6-enoic acid (PubChem CID 14162012) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (E,2S,3R)-3-hydroxy-2-(methylamino)oct-6-enoic acid.

Molecular Properties

Compound Name(E,2S,3R)-3-hydroxy-2-(methylamino)oct-6-enoic acid
PubChem CID14162012
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(E,2S,3R)-3-hydroxy-2-(methylamino)oct-6-enoic acid
SMILESC/C=C/CC[C@@H](O)[C@H](NC)C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-4-5-6-7(11)8(10-2)9(12)13/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,12,13)/b4-3+/t7-,8+/m1/s1
InChIKeyXDQPGMIWDUWKGP-ZGNIKFQOSA-N
XLogP0.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,2S,3R)-3-hydroxy-2-(methylamino)oct-6-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-3-hydroxy-2-(methylamino)oct-6-enoic acid?
The IUPAC name of (E,2S,3R)-3-hydroxy-2-(methylamino)oct-6-enoic acid (CID 14162012) is (E,2S,3R)-3-hydroxy-2-(methylamino)oct-6-enoic acid.
What is the SMILES notation for (E,2S,3R)-3-hydroxy-2-(methylamino)oct-6-enoic acid?
The canonical SMILES for (E,2S,3R)-3-hydroxy-2-(methylamino)oct-6-enoic acid is C/C=C/CC[C@@H](O)[C@H](NC)C(=O)O.
What is the InChIKey of (E,2S,3R)-3-hydroxy-2-(methylamino)oct-6-enoic acid?
The InChIKey is XDQPGMIWDUWKGP-ZGNIKFQOSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-4-5-6-7(11)8(10-2)9(12)13/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,12,13)/b4-3+/t7-,8+/m1/s1.
What are the key properties of (E,2S,3R)-3-hydroxy-2-(methylamino)oct-6-enoic acid?
(E,2S,3R)-3-hydroxy-2-(methylamino)oct-6-enoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-3-hydroxy-2-(methylamino)oct-6-enoic acid is sourced from PubChem (CID 14162012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).