3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid

C12H22N2O4 — CID 81069079

IUPAC3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)NC1CCCOC1)CC(=O)O
InChIInChI=1S/C12H22N2O4/c1-2-9(6-11(15)16)7-13-12(17)14-10-4-3-5-18-8-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyOXARGYVUZWLUAO-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.97
Rot. Bonds6

About 3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid

3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid (PubChem CID 81069079) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid
PubChem CID81069079
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)NC1CCCOC1)CC(=O)O
InChIInChI=1S/C12H22N2O4/c1-2-9(6-11(15)16)7-13-12(17)14-10-4-3-5-18-8-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyOXARGYVUZWLUAO-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(cyclohexylcarbamoylamino)methyl]pentanoic acid
CID 81066653
2-hydroxy-3-(oxan-3-ylcarbamoylamino)propanoic acid
CID 66164936
3-(oxan-3-ylcarbamoylamino)butanoic acid
CID 63361778
3-[[(3-ethylcyclohexyl)carbamoylamino]methyl]pentanoic acid
CID 81069457
3-[[(2-methyloxolan-3-yl)carbamoylamino]methyl]pentanoic acid
CID 82728333
4-(oxan-3-ylcarbamoylamino)butanoic acid
CID 63361595
3-[[(2-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic acid
CID 81070037
3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid
CID 81069548
3-[(cyclopentylmethylcarbamoylamino)methyl]pentanoic acid
CID 81069465
2-methyl-2-(oxan-3-ylcarbamoylamino)butanoic acid
CID 79801618
2-amino-N-(oxan-3-yl)butanamide
CID 63361393
[(3S)-oxan-3-yl]carbamic acid
CID 141364908

Frequently Asked Questions

What is the IUPAC name of 3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid (CID 81069079) is 3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid is CCC(CNC(=O)NC1CCCOC1)CC(=O)O.
What is the InChIKey of 3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid?
The InChIKey is OXARGYVUZWLUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-2-9(6-11(15)16)7-13-12(17)14-10-4-3-5-18-8-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid?
3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(oxan-3-ylcarbamoylamino)methyl]pentanoic acid is sourced from PubChem (CID 81069079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).