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

C8H15NO5 — CID 104889374

IUPAC3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-3-oxopropanoic acid
SMILESCCC(CO)(CO)NC(=O)CC(=O)O
InChIInChI=1S/C8H15NO5/c1-2-8(4-10,5-11)9-6(12)3-7(13)14/h10-11H,2-5H2,1H3,(H,9,12)(H,13,14)
InChIKeyUJKWCUBRSUUBAS-UHFFFAOYSA-N
MW205.21 g/mol
LogP-1.29
Rot. Bonds6

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

3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-3-oxopropanoic acid (PubChem CID 104889374) has the molecular formula C8H15NO5 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-3-oxopropanoic acid
PubChem CID104889374
Molecular FormulaC8H15NO5
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-3-oxopropanoic acid
SMILESCCC(CO)(CO)NC(=O)CC(=O)O
InChIInChI=1S/C8H15NO5/c1-2-8(4-10,5-11)9-6(12)3-7(13)14/h10-11H,2-5H2,1H3,(H,9,12)(H,13,14)
InChIKeyUJKWCUBRSUUBAS-UHFFFAOYSA-N
XLogP-1.29
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-3-oxopropanoic acid (CID 104889374) is 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-3-oxopropanoic acid is CCC(CO)(CO)NC(=O)CC(=O)O.
What is the InChIKey of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-3-oxopropanoic acid?
The InChIKey is UJKWCUBRSUUBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5/c1-2-8(4-10,5-11)9-6(12)3-7(13)14/h10-11H,2-5H2,1H3,(H,9,12)(H,13,14).
What are the key properties of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-3-oxopropanoic acid?
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-3-oxopropanoic acid has a molecular weight of 205.21 g/mol, XLogP of -1.29, 6 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]-3-oxopropanoic acid is sourced from PubChem (CID 104889374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).