5-methoxy-2-(3-methylpentanoylamino)pentanoic acid

C12H23NO4 — CID 114873817

IUPAC5-methoxy-2-(3-methylpentanoylamino)pentanoic acid
SMILESCCC(C)CC(=O)NC(CCCOC)C(=O)O
InChIInChI=1S/C12H23NO4/c1-4-9(2)8-11(14)13-10(12(15)16)6-5-7-17-3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyVHKFWQXGCXIRLC-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.42
Rot. Bonds9

About 5-methoxy-2-(3-methylpentanoylamino)pentanoic acid

5-methoxy-2-(3-methylpentanoylamino)pentanoic acid (PubChem CID 114873817) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 5-methoxy-2-(3-methylpentanoylamino)pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-(3-methylpentanoylamino)pentanoic acid
PubChem CID114873817
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name5-methoxy-2-(3-methylpentanoylamino)pentanoic acid
SMILESCCC(C)CC(=O)NC(CCCOC)C(=O)O
InChIInChI=1S/C12H23NO4/c1-4-9(2)8-11(14)13-10(12(15)16)6-5-7-17-3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyVHKFWQXGCXIRLC-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(propanoylamino)pentanoic acid
CID 81076989
5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
CID 81076582
2-(4-aminopentanoylamino)-5-methoxypentanoic acid
CID 81077924
2-(decanoylamino)-5-methoxypentanoic acid
CID 81085342
5-methoxy-2-(2-methylpropanoylamino)pentanoic acid
CID 81077391
2-[(3-amino-3-phenylpropanoyl)amino]-5-methoxypentanoic acid
CID 81084032
(2R)-2-(3,5-dimethylhex-5-enoylamino)hexanoic acid
CID 89000831
(2R)-2-(3-methylpentanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 106931624
(2S)-2-(3,5-dimethylhexanoylamino)hexanoic acid
CID 120614230
5-methoxy-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 81085553
2-(3-methylpentanoylamino)-4-phenylbutanoic acid
CID 114916667
2-[[2-(azetidin-3-yl)acetyl]amino]-5-methoxypentanoic acid
CID 81079004

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(3-methylpentanoylamino)pentanoic acid?
The IUPAC name of 5-methoxy-2-(3-methylpentanoylamino)pentanoic acid (CID 114873817) is 5-methoxy-2-(3-methylpentanoylamino)pentanoic acid.
What is the SMILES notation for 5-methoxy-2-(3-methylpentanoylamino)pentanoic acid?
The canonical SMILES for 5-methoxy-2-(3-methylpentanoylamino)pentanoic acid is CCC(C)CC(=O)NC(CCCOC)C(=O)O.
What is the InChIKey of 5-methoxy-2-(3-methylpentanoylamino)pentanoic acid?
The InChIKey is VHKFWQXGCXIRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-9(2)8-11(14)13-10(12(15)16)6-5-7-17-3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 5-methoxy-2-(3-methylpentanoylamino)pentanoic acid?
5-methoxy-2-(3-methylpentanoylamino)pentanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(3-methylpentanoylamino)pentanoic acid is sourced from PubChem (CID 114873817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).