(E,2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)oct-3-enoic acid

C13H25NO2 — CID 10889642

IUPAC(E,2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)oct-3-enoic acid
SMILESCC(C)C[C@H](N)/C=C/[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H25NO2/c1-9(2)7-11(13(15)16)5-6-12(14)8-10(3)4/h5-6,9-12H,7-8,14H2,1-4H3,(H,15,16)/b6-5+/t11-,12+/m0/s1
InChIKeyTWDPWZFLIINRJX-CYLBZQBVSA-N
MW227.35 g/mol
LogP2.66
Rot. Bonds7

About (E,2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)oct-3-enoic acid

(E,2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)oct-3-enoic acid (PubChem CID 10889642) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (E,2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)oct-3-enoic acid.

Molecular Properties

Compound Name(E,2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)oct-3-enoic acid
PubChem CID10889642
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(E,2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)oct-3-enoic acid
SMILESCC(C)C[C@H](N)/C=C/[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H25NO2/c1-9(2)7-11(13(15)16)5-6-12(14)8-10(3)4/h5-6,9-12H,7-8,14H2,1-4H3,(H,15,16)/b6-5+/t11-,12+/m0/s1
InChIKeyTWDPWZFLIINRJX-CYLBZQBVSA-N
XLogP2.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)oct-3-enoic acid?
The IUPAC name of (E,2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)oct-3-enoic acid (CID 10889642) is (E,2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)oct-3-enoic acid.
What is the SMILES notation for (E,2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)oct-3-enoic acid?
The canonical SMILES for (E,2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)oct-3-enoic acid is CC(C)C[C@H](N)/C=C/[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (E,2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)oct-3-enoic acid?
The InChIKey is TWDPWZFLIINRJX-CYLBZQBVSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9(2)7-11(13(15)16)5-6-12(14)8-10(3)4/h5-6,9-12H,7-8,14H2,1-4H3,(H,15,16)/b6-5+/t11-,12+/m0/s1.
What are the key properties of (E,2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)oct-3-enoic acid?
(E,2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)oct-3-enoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)oct-3-enoic acid is sourced from PubChem (CID 10889642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).