3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid

C12H25NO3 — CID 79397406

IUPAC3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid
SMILESCC(C)CC(C)(O)CNC(C)C(C)C(=O)O
InChIInChI=1S/C12H25NO3/c1-8(2)6-12(5,16)7-13-10(4)9(3)11(14)15/h8-10,13,16H,6-7H2,1-5H3,(H,14,15)
InChIKeyCYRAYBNSOSCSPE-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.48
Rot. Bonds7

About 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid

3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid (PubChem CID 79397406) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid
PubChem CID79397406
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid
SMILESCC(C)CC(C)(O)CNC(C)C(C)C(=O)O
InChIInChI=1S/C12H25NO3/c1-8(2)6-12(5,16)7-13-10(4)9(3)11(14)15/h8-10,13,16H,6-7H2,1-5H3,(H,14,15)
InChIKeyCYRAYBNSOSCSPE-UHFFFAOYSA-N
XLogP1.48
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid?
The IUPAC name of 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid (CID 79397406) is 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid is CC(C)CC(C)(O)CNC(C)C(C)C(=O)O.
What is the InChIKey of 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid?
The InChIKey is CYRAYBNSOSCSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-8(2)6-12(5,16)7-13-10(4)9(3)11(14)15/h8-10,13,16H,6-7H2,1-5H3,(H,14,15).
What are the key properties of 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid?
3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid has a molecular weight of 231.34 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 79397406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).