4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid

C12H22N2O4 — CID 4037281

IUPAC4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)NCC1CCCO1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-8(2)6-10(11(15)16)14-12(17)13-7-9-4-3-5-18-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyVBQDUNIKGJHQRA-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.96
Rot. Bonds6

About 4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid

4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid (PubChem CID 4037281) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid
PubChem CID4037281
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)NCC1CCCO1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-8(2)6-10(11(15)16)14-12(17)13-7-9-4-3-5-18-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyVBQDUNIKGJHQRA-UHFFFAOYSA-N
XLogP0.96
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 ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid (CID 4037281) is 4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid is CC(C)CC(NC(=O)NCC1CCCO1)C(=O)O.
What is the InChIKey of 4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid?
The InChIKey is VBQDUNIKGJHQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8(2)6-10(11(15)16)14-12(17)13-7-9-4-3-5-18-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid?
4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 4037281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).