3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methylpropanoic acid

C9H19NO4 — CID 107865214

IUPAC3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methylpropanoic acid
SMILESCCC(CO)(CO)NCC(C)C(=O)O
InChIInChI=1S/C9H19NO4/c1-3-9(5-11,6-12)10-4-7(2)8(13)14/h7,10-12H,3-6H2,1-2H3,(H,13,14)
InChIKeyUORXVYGXDHEBSC-UHFFFAOYSA-N
MW205.25 g/mol
LogP-0.57
Rot. Bonds7

About 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methylpropanoic acid

3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methylpropanoic acid (PubChem CID 107865214) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methylpropanoic acid
PubChem CID107865214
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methylpropanoic acid
SMILESCCC(CO)(CO)NCC(C)C(=O)O
InChIInChI=1S/C9H19NO4/c1-3-9(5-11,6-12)10-4-7(2)8(13)14/h7,10-12H,3-6H2,1-2H3,(H,13,14)
InChIKeyUORXVYGXDHEBSC-UHFFFAOYSA-N
XLogP-0.57
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methylpropanoic acid (CID 107865214) is 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methylpropanoic acid is CCC(CO)(CO)NCC(C)C(=O)O.
What is the InChIKey of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methylpropanoic acid?
The InChIKey is UORXVYGXDHEBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4/c1-3-9(5-11,6-12)10-4-7(2)8(13)14/h7,10-12H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methylpropanoic acid?
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methylpropanoic acid has a molecular weight of 205.25 g/mol, XLogP of -0.57, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 107865214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).