5-methoxy-2-(octan-2-ylcarbamoylamino)pentanoic acid

C15H30N2O4 — CID 81085553

IUPAC5-methoxy-2-(octan-2-ylcarbamoylamino)pentanoic acid
SMILESCCCCCCC(C)NC(=O)NC(CCCOC)C(=O)O
InChIInChI=1S/C15H30N2O4/c1-4-5-6-7-9-12(2)16-15(20)17-13(14(18)19)10-8-11-21-3/h12-13H,4-11H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyFOQHNWCTSKDMMC-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.52
Rot. Bonds12

About 5-methoxy-2-(octan-2-ylcarbamoylamino)pentanoic acid

5-methoxy-2-(octan-2-ylcarbamoylamino)pentanoic acid (PubChem CID 81085553) has the molecular formula C15H30N2O4 and a molecular weight of 302.42 g/mol. Its IUPAC name is 5-methoxy-2-(octan-2-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-(octan-2-ylcarbamoylamino)pentanoic acid
PubChem CID81085553
Molecular FormulaC15H30N2O4
Molecular Weight302.42 g/mol
Exact Mass302.22
IUPAC Name5-methoxy-2-(octan-2-ylcarbamoylamino)pentanoic acid
SMILESCCCCCCC(C)NC(=O)NC(CCCOC)C(=O)O
InChIInChI=1S/C15H30N2O4/c1-4-5-6-7-9-12(2)16-15(20)17-13(14(18)19)10-8-11-21-3/h12-13H,4-11H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyFOQHNWCTSKDMMC-UHFFFAOYSA-N
XLogP2.52
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethoxypropan-2-ylcarbamoylamino)-5-methoxypentanoic acid
CID 81086320
2-(decanoylamino)-5-methoxypentanoic acid
CID 81085342
5-methoxy-2-(propanoylamino)pentanoic acid
CID 81076989
(2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid
CID 107145488
(2S)-4-hydroxy-2-(4-methoxybutan-2-ylcarbamoylamino)butanoic acid
CID 107828090
5-methoxy-2-(pentan-2-ylamino)pentanoic acid
CID 107886535
2-amino-5-methoxy-N-octan-2-ylpentanamide
CID 81083239
5-methoxy-2-(2-methylpropanoylamino)pentanoic acid
CID 81077391
5-methoxy-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
CID 81085427
3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479062
(2S)-3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479063
2-(5-methoxypentylcarbamoylamino)pentanoic acid
CID 113363777

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(octan-2-ylcarbamoylamino)pentanoic acid?
The IUPAC name of 5-methoxy-2-(octan-2-ylcarbamoylamino)pentanoic acid (CID 81085553) is 5-methoxy-2-(octan-2-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 5-methoxy-2-(octan-2-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for 5-methoxy-2-(octan-2-ylcarbamoylamino)pentanoic acid is CCCCCCC(C)NC(=O)NC(CCCOC)C(=O)O.
What is the InChIKey of 5-methoxy-2-(octan-2-ylcarbamoylamino)pentanoic acid?
The InChIKey is FOQHNWCTSKDMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O4/c1-4-5-6-7-9-12(2)16-15(20)17-13(14(18)19)10-8-11-21-3/h12-13H,4-11H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-methoxy-2-(octan-2-ylcarbamoylamino)pentanoic acid?
5-methoxy-2-(octan-2-ylcarbamoylamino)pentanoic acid has a molecular weight of 302.42 g/mol, XLogP of 2.52, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(octan-2-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 81085553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).