3-[1-hydroxybutan-2-yl(methyl)amino]propanoic acid

C8H17NO3 — CID 82328726

IUPAC3-[1-hydroxybutan-2-yl(methyl)amino]propanoic acid
SMILESCCC(CO)N(C)CCC(=O)O
InChIInChI=1S/C8H17NO3/c1-3-7(6-10)9(2)5-4-8(11)12/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyJVEXMXCWXYWRPE-UHFFFAOYSA-N
MW175.23 g/mol
LogP0.16
Rot. Bonds6

About 3-[1-hydroxybutan-2-yl(methyl)amino]propanoic acid

3-[1-hydroxybutan-2-yl(methyl)amino]propanoic acid (PubChem CID 82328726) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-[1-hydroxybutan-2-yl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1-hydroxybutan-2-yl(methyl)amino]propanoic acid
PubChem CID82328726
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name3-[1-hydroxybutan-2-yl(methyl)amino]propanoic acid
SMILESCCC(CO)N(C)CCC(=O)O
InChIInChI=1S/C8H17NO3/c1-3-7(6-10)9(2)5-4-8(11)12/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyJVEXMXCWXYWRPE-UHFFFAOYSA-N
XLogP0.16
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl(pentan-3-yl)amino]propanoic acid
CID 43571317
3-[1-hydroxybutan-2-yl(propyl)amino]propanoic acid
CID 82328088
3-[1-hydroxybutan-2-yl(2-oxopropyl)amino]propanoic acid
CID 82329128
3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid
CID 82326353
3-[2-hydroxyethyl(methyl)amino]pentanoic acid
CID 112708683
3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid
CID 82327539
4-[1-methoxybutan-2-yl(methyl)amino]butanoic acid
CID 65067772
6-[1-hydroxypropan-2-yl(methyl)amino]hexanoic acid
CID 104552515
3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid
CID 84751593
3-[methyl(1-naphthalen-1-ylbutan-2-yl)amino]propanoic acid
CID 84751600
3-[methyl(3-methylbutyl)amino]pentanoic acid
CID 63074034
3-[2-hydroxybutyl(methyl)amino]propanoic acid
CID 60986786

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxybutan-2-yl(methyl)amino]propanoic acid?
The IUPAC name of 3-[1-hydroxybutan-2-yl(methyl)amino]propanoic acid (CID 82328726) is 3-[1-hydroxybutan-2-yl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[1-hydroxybutan-2-yl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[1-hydroxybutan-2-yl(methyl)amino]propanoic acid is CCC(CO)N(C)CCC(=O)O.
What is the InChIKey of 3-[1-hydroxybutan-2-yl(methyl)amino]propanoic acid?
The InChIKey is JVEXMXCWXYWRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-3-7(6-10)9(2)5-4-8(11)12/h7,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-[1-hydroxybutan-2-yl(methyl)amino]propanoic acid?
3-[1-hydroxybutan-2-yl(methyl)amino]propanoic acid has a molecular weight of 175.23 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxybutan-2-yl(methyl)amino]propanoic acid is sourced from PubChem (CID 82328726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).