(2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid

C12H22N2O4 — CID 107567009

IUPAC(2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
SMILESCCC[C@@H](NC(=O)NCC1CCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-2-3-10(11(15)16)14-12(17)13-8-9-4-6-18-7-5-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)/t10-/m1/s1
InChIKeyAIBINZWILBQIAE-SNVBAGLBSA-N
MW258.32 g/mol
LogP0.97
Rot. Bonds6

About (2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid

(2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid (PubChem CID 107567009) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
PubChem CID107567009
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
SMILESCCC[C@@H](NC(=O)NCC1CCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-2-3-10(11(15)16)14-12(17)13-8-9-4-6-18-7-5-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)/t10-/m1/s1
InChIKeyAIBINZWILBQIAE-SNVBAGLBSA-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

2-(oxan-4-ylmethylcarbamoylamino)butanoic acid
CID 63708074
(2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567647
2-(oxolan-3-ylmethylcarbamoylamino)butanoic acid
CID 62823323
(2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 63705569
4-hydroxy-2-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 63244717
2-[(2-methylcyclopropyl)methylcarbamoylamino]pentanoic acid
CID 103995941
(2S)-2-(cyclopropylmethylcarbamoylamino)pentanedioic acid
CID 61183186
4-methoxy-2-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 63244716
(2S)-2-(cyclopentylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107826145
2-(2-cyclopentylethylcarbamoylamino)pentanoic acid
CID 61205747
(2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910301
(2R)-4-amino-4-oxo-2-(oxolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107827583

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid?
The IUPAC name of (2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid (CID 107567009) is (2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid is CCC[C@@H](NC(=O)NCC1CCOCC1)C(=O)O.
What is the InChIKey of (2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid?
The InChIKey is AIBINZWILBQIAE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-2-3-10(11(15)16)14-12(17)13-8-9-4-6-18-7-5-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)/t10-/m1/s1.
What are the key properties of (2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid?
(2R)-2-(oxan-4-ylmethylcarbamoylamino)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 (2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 107567009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).