4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

C9H17NO5 — CID 56923756

IUPAC4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)O)C(O)CN
InChIInChI=1S/C9H17NO5/c1-9(2,3)15-8(14)6(7(12)13)5(11)4-10/h5-6,11H,4,10H2,1-3H3,(H,12,13)
InChIKeyMULHIIJJKZRRGM-UHFFFAOYSA-N
MW219.24 g/mol
LogP-0.65
Rot. Bonds4

About 4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (PubChem CID 56923756) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.

Molecular Properties

Compound Name4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
PubChem CID56923756
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)O)C(O)CN
InChIInChI=1S/C9H17NO5/c1-9(2,3)15-8(14)6(7(12)13)5(11)4-10/h5-6,11H,4,10H2,1-3H3,(H,12,13)
InChIKeyMULHIIJJKZRRGM-UHFFFAOYSA-N
XLogP-0.65
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The IUPAC name of 4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (CID 56923756) is 4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.
What is the SMILES notation for 4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The canonical SMILES for 4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is CC(C)(C)OC(=O)C(C(=O)O)C(O)CN.
What is the InChIKey of 4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The InChIKey is MULHIIJJKZRRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5/c1-9(2,3)15-8(14)6(7(12)13)5(11)4-10/h5-6,11H,4,10H2,1-3H3,(H,12,13).
What are the key properties of 4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid has a molecular weight of 219.24 g/mol, XLogP of -0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is sourced from PubChem (CID 56923756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).