3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid

C11H19NO5 — CID 18917778

IUPAC3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid
SMILESCC(C)C(NC(=O)OCC1CCCO1)C(=O)O
InChIInChI=1S/C11H19NO5/c1-7(2)9(10(13)14)12-11(15)17-6-8-4-3-5-16-8/h7-9H,3-6H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyOJMMIGPLDOVECV-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.00
Rot. Bonds5

About 3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid

3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid (PubChem CID 18917778) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid
PubChem CID18917778
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid
SMILESCC(C)C(NC(=O)OCC1CCCO1)C(=O)O
InChIInChI=1S/C11H19NO5/c1-7(2)9(10(13)14)12-11(15)17-6-8-4-3-5-16-8/h7-9H,3-6H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyOJMMIGPLDOVECV-UHFFFAOYSA-N
XLogP1.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

oxolan-2-ylmethyl N-(2-methyl-4-oxopentan-3-yl)carbamate
CID 54390356
3-methyl-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 3352161
3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61436226
oxolan-2-ylmethyl 2-aminopropanoate
CID 61279087
(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 79010668
3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid
CID 65159095
3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855482
[(2R)-oxolan-2-yl]methyl N-[[(2S)-oxolan-2-yl]methyl]carbamate
CID 100762559
oxolan-2-ylmethyl 2-aminopropanoate;hydrochloride
CID 139215530
(2R)-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid
CID 79011082
(2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methoxycarbonylamino]butanoic acid
CID 10333440
tert-butyl N-[(2S)-3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]carbamate
CID 110677926

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid (CID 18917778) is 3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid is CC(C)C(NC(=O)OCC1CCCO1)C(=O)O.
What is the InChIKey of 3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid?
The InChIKey is OJMMIGPLDOVECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-7(2)9(10(13)14)12-11(15)17-6-8-4-3-5-16-8/h7-9H,3-6H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of 3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid?
3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 245.27 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 18917778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).