3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid

C12H21NO4 — CID 65219907

IUPAC3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid
SMILESCC(C)C(CNC(=O)C1CCCCO1)C(=O)O
InChIInChI=1S/C12H21NO4/c1-8(2)9(12(15)16)7-13-11(14)10-5-3-4-6-17-10/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyRWMGBHKTMVNBGT-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.03
Rot. Bonds5

About 3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid

3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid (PubChem CID 65219907) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid
PubChem CID65219907
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid
SMILESCC(C)C(CNC(=O)C1CCCCO1)C(=O)O
InChIInChI=1S/C12H21NO4/c1-8(2)9(12(15)16)7-13-11(14)10-5-3-4-6-17-10/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyRWMGBHKTMVNBGT-UHFFFAOYSA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-(oxolane-2-carbonylamino)propanoic acid
CID 53211445
2-methyl-3-[[(2R)-oxolane-2-carbonyl]amino]propanoic acid
CID 104855649
N-[(2R)-2-hydroxypropyl]oxolane-2-carboxamide
CID 83031393
N-(2-hydroxypropyl)oxolane-2-carboxamide
CID 43392747
N-(2-cyanopropyl)oxane-2-carboxamide
CID 62652934
4-methyl-2-[[[(2R)-oxolane-2-carbonyl]amino]methyl]pentanoic acid
CID 104855855
2-hydroxy-3-(oxolane-2-carbonylamino)propanoic acid
CID 66166616
2-[[[(2R)-oxolane-2-carbonyl]amino]methyl]butanoic acid
CID 104855763
N-(3-hydroxy-2-methylpropyl)oxolane-2-carboxamide
CID 65037062
(2R)-N-[2-methyl-3-(methylamino)propyl]oxolane-2-carboxamide
CID 104856434
N-(3,3-difluoro-2-hydroxypropyl)oxane-2-carboxamide
CID 103822648
(2S)-N-(2-hydroxy-4-methylpentyl)oxolane-2-carboxamide
CID 103873933

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid (CID 65219907) is 3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid is CC(C)C(CNC(=O)C1CCCCO1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid?
The InChIKey is RWMGBHKTMVNBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(2)9(12(15)16)7-13-11(14)10-5-3-4-6-17-10/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid?
3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid is sourced from PubChem (CID 65219907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).