(2R)-2-[(3-methoxy-3-oxopropylidene)amino]-3,3-dimethylpentanoic acid

C11H19NO4 — CID 121403609

IUPAC(2R)-2-[(3-methoxy-3-oxopropylidene)amino]-3,3-dimethylpentanoic acid
SMILESCCC(C)(C)[C@@H](/N=C/CC(=O)OC)C(=O)O
InChIInChI=1S/C11H19NO4/c1-5-11(2,3)9(10(14)15)12-7-6-8(13)16-4/h7,9H,5-6H2,1-4H3,(H,14,15)/b12-7+/t9-/m0/s1
InChIKeyKKRZRBLFZFICFQ-SZUMLMDFSA-N
MW229.28 g/mol
LogP1.51
Rot. Bonds6

About (2R)-2-[(3-methoxy-3-oxopropylidene)amino]-3,3-dimethylpentanoic acid

(2R)-2-[(3-methoxy-3-oxopropylidene)amino]-3,3-dimethylpentanoic acid (PubChem CID 121403609) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2R)-2-[(3-methoxy-3-oxopropylidene)amino]-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-methoxy-3-oxopropylidene)amino]-3,3-dimethylpentanoic acid
PubChem CID121403609
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(2R)-2-[(3-methoxy-3-oxopropylidene)amino]-3,3-dimethylpentanoic acid
SMILESCCC(C)(C)[C@@H](/N=C/CC(=O)OC)C(=O)O
InChIInChI=1S/C11H19NO4/c1-5-11(2,3)9(10(14)15)12-7-6-8(13)16-4/h7,9H,5-6H2,1-4H3,(H,14,15)/b12-7+/t9-/m0/s1
InChIKeyKKRZRBLFZFICFQ-SZUMLMDFSA-N
XLogP1.51
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methoxy-3-oxopropylidene)amino]-3,3-dimethylpentanoic acid?
The IUPAC name of (2R)-2-[(3-methoxy-3-oxopropylidene)amino]-3,3-dimethylpentanoic acid (CID 121403609) is (2R)-2-[(3-methoxy-3-oxopropylidene)amino]-3,3-dimethylpentanoic acid.
What is the SMILES notation for (2R)-2-[(3-methoxy-3-oxopropylidene)amino]-3,3-dimethylpentanoic acid?
The canonical SMILES for (2R)-2-[(3-methoxy-3-oxopropylidene)amino]-3,3-dimethylpentanoic acid is CCC(C)(C)[C@@H](/N=C/CC(=O)OC)C(=O)O.
What is the InChIKey of (2R)-2-[(3-methoxy-3-oxopropylidene)amino]-3,3-dimethylpentanoic acid?
The InChIKey is KKRZRBLFZFICFQ-SZUMLMDFSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-11(2,3)9(10(14)15)12-7-6-8(13)16-4/h7,9H,5-6H2,1-4H3,(H,14,15)/b12-7+/t9-/m0/s1.
What are the key properties of (2R)-2-[(3-methoxy-3-oxopropylidene)amino]-3,3-dimethylpentanoic acid?
(2R)-2-[(3-methoxy-3-oxopropylidene)amino]-3,3-dimethylpentanoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methoxy-3-oxopropylidene)amino]-3,3-dimethylpentanoic acid is sourced from PubChem (CID 121403609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).