2-[(4-hydroxyoxan-4-yl)methylamino]-4-methylpentanoic acid

C12H23NO4 — CID 14861614

IUPAC2-[(4-hydroxyoxan-4-yl)methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC1(O)CCOCC1)C(=O)O
InChIInChI=1S/C12H23NO4/c1-9(2)7-10(11(14)15)13-8-12(16)3-5-17-6-4-12/h9-10,13,16H,3-8H2,1-2H3,(H,14,15)
InChIKeyAKAHZAVJZGGCCQ-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.62
Rot. Bonds6

About 2-[(4-hydroxyoxan-4-yl)methylamino]-4-methylpentanoic acid

2-[(4-hydroxyoxan-4-yl)methylamino]-4-methylpentanoic acid (PubChem CID 14861614) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[(4-hydroxyoxan-4-yl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-hydroxyoxan-4-yl)methylamino]-4-methylpentanoic acid
PubChem CID14861614
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2-[(4-hydroxyoxan-4-yl)methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC1(O)CCOCC1)C(=O)O
InChIInChI=1S/C12H23NO4/c1-9(2)7-10(11(14)15)13-8-12(16)3-5-17-6-4-12/h9-10,13,16H,3-8H2,1-2H3,(H,14,15)
InChIKeyAKAHZAVJZGGCCQ-UHFFFAOYSA-N
XLogP0.62
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxyoxan-4-yl)methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4-hydroxyoxan-4-yl)methylamino]-4-methylpentanoic acid (CID 14861614) is 2-[(4-hydroxyoxan-4-yl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4-hydroxyoxan-4-yl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4-hydroxyoxan-4-yl)methylamino]-4-methylpentanoic acid is CC(C)CC(NCC1(O)CCOCC1)C(=O)O.
What is the InChIKey of 2-[(4-hydroxyoxan-4-yl)methylamino]-4-methylpentanoic acid?
The InChIKey is AKAHZAVJZGGCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-9(2)7-10(11(14)15)13-8-12(16)3-5-17-6-4-12/h9-10,13,16H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-hydroxyoxan-4-yl)methylamino]-4-methylpentanoic acid?
2-[(4-hydroxyoxan-4-yl)methylamino]-4-methylpentanoic acid has a molecular weight of 245.32 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxyoxan-4-yl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 14861614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).