3-methyl-2-[(oxolan-2-ylmethylcarbamoylamino)methyl]butanoic acid

C12H22N2O4 — CID 65218986

IUPAC3-methyl-2-[(oxolan-2-ylmethylcarbamoylamino)methyl]butanoic acid
SMILESCC(C)C(CNC(=O)NCC1CCCO1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-8(2)10(11(15)16)7-14-12(17)13-6-9-4-3-5-18-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyOXUUSGJXADCHSL-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.82
Rot. Bonds6

About 3-methyl-2-[(oxolan-2-ylmethylcarbamoylamino)methyl]butanoic acid

3-methyl-2-[(oxolan-2-ylmethylcarbamoylamino)methyl]butanoic acid (PubChem CID 65218986) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-methyl-2-[(oxolan-2-ylmethylcarbamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(oxolan-2-ylmethylcarbamoylamino)methyl]butanoic acid
PubChem CID65218986
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-methyl-2-[(oxolan-2-ylmethylcarbamoylamino)methyl]butanoic acid
SMILESCC(C)C(CNC(=O)NCC1CCCO1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-8(2)10(11(15)16)7-14-12(17)13-6-9-4-3-5-18-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyOXUUSGJXADCHSL-UHFFFAOYSA-N
XLogP0.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(oxolan-2-ylmethylcarbamoylamino)propanoic acid
CID 62669383
3-methyl-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 3352161
2-[(oxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid
CID 65222628
4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid
CID 4037281
2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191777
(2S)-2-amino-N-(oxolan-2-ylmethyl)propanamide
CID 61145996
2-amino-N-(oxolan-2-ylmethyl)propanamide
CID 24697469
3-methyl-2-[(oxane-2-carbonylamino)methyl]butanoic acid
CID 65219907
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40531863
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354
1-(1-hydroxy-4-methylpentan-3-yl)-3-(oxolan-2-ylmethyl)urea
CID 111470902
3-hydroxy-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
CID 55013928

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(oxolan-2-ylmethylcarbamoylamino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(oxolan-2-ylmethylcarbamoylamino)methyl]butanoic acid (CID 65218986) is 3-methyl-2-[(oxolan-2-ylmethylcarbamoylamino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(oxolan-2-ylmethylcarbamoylamino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(oxolan-2-ylmethylcarbamoylamino)methyl]butanoic acid is CC(C)C(CNC(=O)NCC1CCCO1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(oxolan-2-ylmethylcarbamoylamino)methyl]butanoic acid?
The InChIKey is OXUUSGJXADCHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8(2)10(11(15)16)7-14-12(17)13-6-9-4-3-5-18-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-methyl-2-[(oxolan-2-ylmethylcarbamoylamino)methyl]butanoic acid?
3-methyl-2-[(oxolan-2-ylmethylcarbamoylamino)methyl]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(oxolan-2-ylmethylcarbamoylamino)methyl]butanoic acid is sourced from PubChem (CID 65218986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).