2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid

C8H17NO4 — CID 23088918

IUPAC2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid
SMILESCC(C)C(NCC(O)CO)C(=O)O
InChIInChI=1S/C8H17NO4/c1-5(2)7(8(12)13)9-3-6(11)4-10/h5-7,9-11H,3-4H2,1-2H3,(H,12,13)
InChIKeyXSRKHYQASYXTMX-UHFFFAOYSA-N
MW191.23 g/mol
LogP-0.96
Rot. Bonds6

About 2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid

2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid (PubChem CID 23088918) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid
PubChem CID23088918
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid
SMILESCC(C)C(NCC(O)CO)C(=O)O
InChIInChI=1S/C8H17NO4/c1-5(2)7(8(12)13)9-3-6(11)4-10/h5-7,9-11H,3-4H2,1-2H3,(H,12,13)
InChIKeyXSRKHYQASYXTMX-UHFFFAOYSA-N
XLogP-0.96
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid (CID 23088918) is 2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid is CC(C)C(NCC(O)CO)C(=O)O.
What is the InChIKey of 2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid?
The InChIKey is XSRKHYQASYXTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4/c1-5(2)7(8(12)13)9-3-6(11)4-10/h5-7,9-11H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid?
2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid has a molecular weight of 191.23 g/mol, XLogP of -0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid is sourced from PubChem (CID 23088918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).