2-(oxan-4-ylmethylcarbamoylamino)butanoic acid

C11H20N2O4 — CID 63708074

IUPAC2-(oxan-4-ylmethylcarbamoylamino)butanoic acid
SMILESCCC(NC(=O)NCC1CCOCC1)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-2-9(10(14)15)13-11(16)12-7-8-3-5-17-6-4-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyKHSMWZDPGKVBAL-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.58
Rot. Bonds5

About 2-(oxan-4-ylmethylcarbamoylamino)butanoic acid

2-(oxan-4-ylmethylcarbamoylamino)butanoic acid (PubChem CID 63708074) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(oxan-4-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-(oxan-4-ylmethylcarbamoylamino)butanoic acid
PubChem CID63708074
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name2-(oxan-4-ylmethylcarbamoylamino)butanoic acid
SMILESCCC(NC(=O)NCC1CCOCC1)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-2-9(10(14)15)13-11(16)12-7-8-3-5-17-6-4-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyKHSMWZDPGKVBAL-UHFFFAOYSA-N
XLogP0.58
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(oxolan-3-ylmethylcarbamoylamino)butanoic acid
CID 62823323
(2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567009
(2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 63705569
2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191777
1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea
CID 124615314
(2R)-4-amino-4-oxo-2-(oxolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107827583
2-(cyclopropylmethylcarbamoylamino)-3-hydroxypropanoic acid
CID 61181267
(2S)-2-(cyclopropylmethylcarbamoylamino)-4-methylpentanoic acid
CID 61183008
3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid
CID 82002423
2-(oxolan-3-ylmethylamino)butanoic acid
CID 64668954
(2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567647
3-methoxy-2-(oxan-3-ylmethylcarbamoylamino)propanoic acid
CID 81085795

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 2-(oxan-4-ylmethylcarbamoylamino)butanoic acid (CID 63708074) is 2-(oxan-4-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-(oxan-4-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-(oxan-4-ylmethylcarbamoylamino)butanoic acid is CCC(NC(=O)NCC1CCOCC1)C(=O)O.
What is the InChIKey of 2-(oxan-4-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is KHSMWZDPGKVBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-2-9(10(14)15)13-11(16)12-7-8-3-5-17-6-4-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-(oxan-4-ylmethylcarbamoylamino)butanoic acid?
2-(oxan-4-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 244.29 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 63708074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).