2-methyl-3-[[2-methyl-2-(oxan-4-yl)propyl]amino]-3-oxopropanoic acid

C13H23NO4 — CID 115164424

IUPAC2-methyl-3-[[2-methyl-2-(oxan-4-yl)propyl]amino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCC(C)(C)C1CCOCC1
InChIInChI=1S/C13H23NO4/c1-9(12(16)17)11(15)14-8-13(2,3)10-4-6-18-7-5-10/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeySIOLMABRPMESNK-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.28
Rot. Bonds5

About 2-methyl-3-[[2-methyl-2-(oxan-4-yl)propyl]amino]-3-oxopropanoic acid

2-methyl-3-[[2-methyl-2-(oxan-4-yl)propyl]amino]-3-oxopropanoic acid (PubChem CID 115164424) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-methyl-3-[[2-methyl-2-(oxan-4-yl)propyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-methyl-2-(oxan-4-yl)propyl]amino]-3-oxopropanoic acid
PubChem CID115164424
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-methyl-3-[[2-methyl-2-(oxan-4-yl)propyl]amino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCC(C)(C)C1CCOCC1
InChIInChI=1S/C13H23NO4/c1-9(12(16)17)11(15)14-8-13(2,3)10-4-6-18-7-5-10/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeySIOLMABRPMESNK-UHFFFAOYSA-N
XLogP1.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methyl-2-(oxan-4-yl)propyl]carbamoyl bromide
CID 115194315
1-(hydroxymethyl)-N-[2-methyl-2-(oxan-4-yl)propyl]cyclopropane-1-carboxamide
CID 115182500
N-[2-methyl-2-(oxan-4-yl)propyl]azetidine-3-carboxamide
CID 115159157
2-chloro-N-(2-cyclopropyl-2-methylpropyl)propanamide
CID 165463616
N-[2-methyl-2-(oxan-4-yl)propyl]pyrrolidine-3-carboxamide
CID 115159666
1-(aminomethyl)-N-[2-methyl-2-(oxan-4-yl)propyl]cyclobutane-1-carboxamide
CID 115183609
methyl 2-[[2-methyl-2-(oxan-4-yl)propyl]amino]acetate
CID 115233259
N-(cyclopropylmethyl)-2-methyl-2-(oxan-4-yl)propan-1-amine
CID 165466110
3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 167969968
3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid
CID 114898712
3-methyl-2-[[[2-methyl-2-(oxan-4-yl)propyl]amino]methyl]butan-1-ol
CID 115252302
N-(2-cyclohexyl-2-methylpropyl)-2-(hydroxymethyl)-3-methylbutanamide
CID 115187449

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-methyl-2-(oxan-4-yl)propyl]amino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[[2-methyl-2-(oxan-4-yl)propyl]amino]-3-oxopropanoic acid (CID 115164424) is 2-methyl-3-[[2-methyl-2-(oxan-4-yl)propyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[[2-methyl-2-(oxan-4-yl)propyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[[2-methyl-2-(oxan-4-yl)propyl]amino]-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCC(C)(C)C1CCOCC1.
What is the InChIKey of 2-methyl-3-[[2-methyl-2-(oxan-4-yl)propyl]amino]-3-oxopropanoic acid?
The InChIKey is SIOLMABRPMESNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(12(16)17)11(15)14-8-13(2,3)10-4-6-18-7-5-10/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-3-[[2-methyl-2-(oxan-4-yl)propyl]amino]-3-oxopropanoic acid?
2-methyl-3-[[2-methyl-2-(oxan-4-yl)propyl]amino]-3-oxopropanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-methyl-2-(oxan-4-yl)propyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 115164424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).