3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid

C13H26N2O5 — CID 106004522

IUPAC3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
SMILESCOC(CNC(=O)NCCCCOC(C)C)CC(=O)O
InChIInChI=1S/C13H26N2O5/c1-10(2)20-7-5-4-6-14-13(18)15-9-11(19-3)8-12(16)17/h10-11H,4-9H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyAUIZWPRURHTOEK-UHFFFAOYSA-N
MW290.36 g/mol
LogP0.98
Rot. Bonds11

About 3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid

3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid (PubChem CID 106004522) has the molecular formula C13H26N2O5 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
PubChem CID106004522
Molecular FormulaC13H26N2O5
Molecular Weight290.36 g/mol
Exact Mass290.18
IUPAC Name3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
SMILESCOC(CNC(=O)NCCCCOC(C)C)CC(=O)O
InChIInChI=1S/C13H26N2O5/c1-10(2)20-7-5-4-6-14-13(18)15-9-11(19-3)8-12(16)17/h10-11H,4-9H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyAUIZWPRURHTOEK-UHFFFAOYSA-N
XLogP0.98
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-(4-methoxybutylcarbamoylamino)butanoic acid
CID 103159129
4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158686
4-(3-butoxypropylcarbamoylamino)-3-methoxybutanoic acid
CID 103159975
3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid
CID 114128544
4-(2-butoxyethylcarbamoylamino)-3-methoxybutanoic acid
CID 103159167
4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid
CID 103159154
3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 103158259
6-propan-2-yloxyhexylcarbamic acid
CID 126658630
4-methoxy-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004415
4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004390
2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid
CID 106003621
3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
CID 103159909

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid (CID 106004522) is 3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid is COC(CNC(=O)NCCCCOC(C)C)CC(=O)O.
What is the InChIKey of 3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid?
The InChIKey is AUIZWPRURHTOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O5/c1-10(2)20-7-5-4-6-14-13(18)15-9-11(19-3)8-12(16)17/h10-11H,4-9H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid?
3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid has a molecular weight of 290.36 g/mol, XLogP of 0.98, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid is sourced from PubChem (CID 106004522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).