(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid

C12H21NO4 — CID 56630515

IUPAC(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid
SMILESCCOC(=O)C/C(C)=N/[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-5-17-11(14)7-9(4)13-10(12(15)16)6-8(2)3/h8,10H,5-7H2,1-4H3,(H,15,16)/b13-9+/t10-/m0/s1
InChIKeyPKRXLZSCRVXUDQ-YWEFTTLKSA-N
MW243.30 g/mol
LogP1.90
Rot. Bonds7

About (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid

(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid (PubChem CID 56630515) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid
PubChem CID56630515
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid
SMILESCCOC(=O)C/C(C)=N/[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-5-17-11(14)7-9(4)13-10(12(15)16)6-8(2)3/h8,10H,5-7H2,1-4H3,(H,15,16)/b13-9+/t10-/m0/s1
InChIKeyPKRXLZSCRVXUDQ-YWEFTTLKSA-N
XLogP1.90
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.90
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 (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid (CID 56630515) is (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid is CCOC(=O)C/C(C)=N/[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid?
The InChIKey is PKRXLZSCRVXUDQ-YWEFTTLKSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-17-11(14)7-9(4)13-10(12(15)16)6-8(2)3/h8,10H,5-7H2,1-4H3,(H,15,16)/b13-9+/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid?
(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid is sourced from PubChem (CID 56630515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).