2-[(4-hydroxy-4-methyloxan-3-yl)amino]-4-methylpentanoic acid

C12H23NO4 — CID 3383157

IUPAC2-[(4-hydroxy-4-methyloxan-3-yl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC1COCCC1(C)O)C(=O)O
InChIInChI=1S/C12H23NO4/c1-8(2)6-9(11(14)15)13-10-7-17-5-4-12(10,3)16/h8-10,13,16H,4-7H2,1-3H3,(H,14,15)
InChIKeyZSPXNPBCWYFPAL-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.62
Rot. Bonds5

About 2-[(4-hydroxy-4-methyloxan-3-yl)amino]-4-methylpentanoic acid

2-[(4-hydroxy-4-methyloxan-3-yl)amino]-4-methylpentanoic acid (PubChem CID 3383157) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[(4-hydroxy-4-methyloxan-3-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-4-methyloxan-3-yl)amino]-4-methylpentanoic acid
PubChem CID3383157
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2-[(4-hydroxy-4-methyloxan-3-yl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC1COCCC1(C)O)C(=O)O
InChIInChI=1S/C12H23NO4/c1-8(2)6-9(11(14)15)13-10-7-17-5-4-12(10,3)16/h8-10,13,16H,4-7H2,1-3H3,(H,14,15)
InChIKeyZSPXNPBCWYFPAL-UHFFFAOYSA-N
XLogP0.62
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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-hydroxy-4-methyloxan-3-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4-hydroxy-4-methyloxan-3-yl)amino]-4-methylpentanoic acid (CID 3383157) is 2-[(4-hydroxy-4-methyloxan-3-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4-hydroxy-4-methyloxan-3-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4-hydroxy-4-methyloxan-3-yl)amino]-4-methylpentanoic acid is CC(C)CC(NC1COCCC1(C)O)C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-4-methyloxan-3-yl)amino]-4-methylpentanoic acid?
The InChIKey is ZSPXNPBCWYFPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-8(2)6-9(11(14)15)13-10-7-17-5-4-12(10,3)16/h8-10,13,16H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 2-[(4-hydroxy-4-methyloxan-3-yl)amino]-4-methylpentanoic acid?
2-[(4-hydroxy-4-methyloxan-3-yl)amino]-4-methylpentanoic acid has a molecular weight of 245.32 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-4-methyloxan-3-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 3383157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).