(2S,4R)-4-methyl-2-(methylamino)-3-oxooct-6-enoic acid

C10H17NO3 — CID 91288765

IUPAC(2S,4R)-4-methyl-2-(methylamino)-3-oxooct-6-enoic acid
SMILESCC=CC[C@@H](C)C(=O)[C@H](NC)C(=O)O
InChIInChI=1S/C10H17NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-8,11H,6H2,1-3H3,(H,13,14)/t7-,8+/m1/s1
InChIKeyRNSQZHRCLLLRKC-SFYZADRCSA-N
MW199.25 g/mol
LogP0.83
Rot. Bonds6

About (2S,4R)-4-methyl-2-(methylamino)-3-oxooct-6-enoic acid

(2S,4R)-4-methyl-2-(methylamino)-3-oxooct-6-enoic acid (PubChem CID 91288765) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (2S,4R)-4-methyl-2-(methylamino)-3-oxooct-6-enoic acid.

Molecular Properties

Compound Name(2S,4R)-4-methyl-2-(methylamino)-3-oxooct-6-enoic acid
PubChem CID91288765
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(2S,4R)-4-methyl-2-(methylamino)-3-oxooct-6-enoic acid
SMILESCC=CC[C@@H](C)C(=O)[C@H](NC)C(=O)O
InChIInChI=1S/C10H17NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-8,11H,6H2,1-3H3,(H,13,14)/t7-,8+/m1/s1
InChIKeyRNSQZHRCLLLRKC-SFYZADRCSA-N
XLogP0.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methyl-2-(methylamino)-3-oxooct-6-enoic acid?
The IUPAC name of (2S,4R)-4-methyl-2-(methylamino)-3-oxooct-6-enoic acid (CID 91288765) is (2S,4R)-4-methyl-2-(methylamino)-3-oxooct-6-enoic acid.
What is the SMILES notation for (2S,4R)-4-methyl-2-(methylamino)-3-oxooct-6-enoic acid?
The canonical SMILES for (2S,4R)-4-methyl-2-(methylamino)-3-oxooct-6-enoic acid is CC=CC[C@@H](C)C(=O)[C@H](NC)C(=O)O.
What is the InChIKey of (2S,4R)-4-methyl-2-(methylamino)-3-oxooct-6-enoic acid?
The InChIKey is RNSQZHRCLLLRKC-SFYZADRCSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-8,11H,6H2,1-3H3,(H,13,14)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-4-methyl-2-(methylamino)-3-oxooct-6-enoic acid?
(2S,4R)-4-methyl-2-(methylamino)-3-oxooct-6-enoic acid has a molecular weight of 199.25 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methyl-2-(methylamino)-3-oxooct-6-enoic acid is sourced from PubChem (CID 91288765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).