3-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid

C12H21NO4 — CID 110837484

IUPAC3-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)N(C)C(=O)CC1CCCOC1
InChIInChI=1S/C12H21NO4/c1-9(6-12(15)16)13(2)11(14)7-10-4-3-5-17-8-10/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyZYCULQZSMZPORX-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.12
Rot. Bonds5

About 3-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid

3-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid (PubChem CID 110837484) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid
PubChem CID110837484
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)N(C)C(=O)CC1CCCOC1
InChIInChI=1S/C12H21NO4/c1-9(6-12(15)16)13(2)11(14)7-10-4-3-5-17-8-10/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyZYCULQZSMZPORX-UHFFFAOYSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid
CID 110837478
1-(oxan-3-yl)butan-2-one
CID 103847209
methyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate
CID 63713446
N-(4-amino-4-sulfanylidenebutan-2-yl)-2-cyclobutyl-N-methylacetamide
CID 103163701
N-(1-aminopropan-2-yl)-2-cycloheptyl-N-methylacetamide
CID 115737376
3-[methyl(oxan-3-ylmethyl)amino]butanehydrazide
CID 63706863
2-(4-aminocyclohexyl)-N-methyl-N-(oxan-3-ylmethyl)acetamide
CID 63706765
2-[(2-cyclopentylacetyl)-methylamino]propanoic acid
CID 62625647
2-[[methyl(oxan-3-ylmethyl)carbamoyl]-(2-methylpropyl)amino]acetic acid
CID 63706388
N-(4-aminobutan-2-yl)-2-cyclobutyl-N-methylacetamide
CID 103161435
[(1S)-1-cyano-2-(oxan-3-yl)ethyl]-methylcarbamic acid
CID 67079210
N-(1-chloropropan-2-yl)-N-methyl-2-(oxolan-2-yl)acetamide
CID 104555697

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid (CID 110837484) is 3-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid is CC(CC(=O)O)N(C)C(=O)CC1CCCOC1.
What is the InChIKey of 3-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid?
The InChIKey is ZYCULQZSMZPORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-9(6-12(15)16)13(2)11(14)7-10-4-3-5-17-8-10/h9-10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid?
3-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 110837484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).