3-amino-4-[methyl(propan-2-yl)amino]butanoic acid

C8H18N2O2 — CID 115241535

IUPAC3-amino-4-[methyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(C)CC(N)CC(=O)O
InChIInChI=1S/C8H18N2O2/c1-6(2)10(3)5-7(9)4-8(11)12/h6-7H,4-5,9H2,1-3H3,(H,11,12)
InChIKeyJPQTZJLMGAUVOH-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.13
Rot. Bonds5

About 3-amino-4-[methyl(propan-2-yl)amino]butanoic acid

3-amino-4-[methyl(propan-2-yl)amino]butanoic acid (PubChem CID 115241535) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-amino-4-[methyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl(propan-2-yl)amino]butanoic acid
PubChem CID115241535
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name3-amino-4-[methyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(C)CC(N)CC(=O)O
InChIInChI=1S/C8H18N2O2/c1-6(2)10(3)5-7(9)4-8(11)12/h6-7H,4-5,9H2,1-3H3,(H,11,12)
InChIKeyJPQTZJLMGAUVOH-UHFFFAOYSA-N
XLogP0.13
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 3-amino-4-[methyl(propan-2-yl)amino]butanoic acid (CID 115241535) is 3-amino-4-[methyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-amino-4-[methyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 3-amino-4-[methyl(propan-2-yl)amino]butanoic acid is CC(C)N(C)CC(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[methyl(propan-2-yl)amino]butanoic acid?
The InChIKey is JPQTZJLMGAUVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-6(2)10(3)5-7(9)4-8(11)12/h6-7H,4-5,9H2,1-3H3,(H,11,12).
What are the key properties of 3-amino-4-[methyl(propan-2-yl)amino]butanoic acid?
3-amino-4-[methyl(propan-2-yl)amino]butanoic acid has a molecular weight of 174.24 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 115241535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).