4-(3-methoxypropylcarbamoylamino)-4-methylpentanoic acid

C11H22N2O4 — CID 62047792

IUPAC4-(3-methoxypropylcarbamoylamino)-4-methylpentanoic acid
SMILESCOCCCNC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C11H22N2O4/c1-11(2,6-5-9(14)15)13-10(16)12-7-4-8-17-3/h4-8H2,1-3H3,(H,14,15)(H2,12,13,16)
InChIKeyVKVFRIOKHNIWQX-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.97
Rot. Bonds8

About 4-(3-methoxypropylcarbamoylamino)-4-methylpentanoic acid

4-(3-methoxypropylcarbamoylamino)-4-methylpentanoic acid (PubChem CID 62047792) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-(3-methoxypropylcarbamoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(3-methoxypropylcarbamoylamino)-4-methylpentanoic acid
PubChem CID62047792
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name4-(3-methoxypropylcarbamoylamino)-4-methylpentanoic acid
SMILESCOCCCNC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C11H22N2O4/c1-11(2,6-5-9(14)15)13-10(16)12-7-4-8-17-3/h4-8H2,1-3H3,(H,14,15)(H2,12,13,16)
InChIKeyVKVFRIOKHNIWQX-UHFFFAOYSA-N
XLogP0.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.97
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylcarbamoylamino)-4-methylpentanoic acid?
The IUPAC name of 4-(3-methoxypropylcarbamoylamino)-4-methylpentanoic acid (CID 62047792) is 4-(3-methoxypropylcarbamoylamino)-4-methylpentanoic acid.
What is the SMILES notation for 4-(3-methoxypropylcarbamoylamino)-4-methylpentanoic acid?
The canonical SMILES for 4-(3-methoxypropylcarbamoylamino)-4-methylpentanoic acid is COCCCNC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-(3-methoxypropylcarbamoylamino)-4-methylpentanoic acid?
The InChIKey is VKVFRIOKHNIWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-11(2,6-5-9(14)15)13-10(16)12-7-4-8-17-3/h4-8H2,1-3H3,(H,14,15)(H2,12,13,16).
What are the key properties of 4-(3-methoxypropylcarbamoylamino)-4-methylpentanoic acid?
4-(3-methoxypropylcarbamoylamino)-4-methylpentanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylcarbamoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 62047792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).