4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]butanoic acid

C9H17NO5 — CID 141135925

IUPAC4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]butanoic acid
SMILESCC(C)(C)ONC(=O)C(CCO)C(=O)O
InChIInChI=1S/C9H17NO5/c1-9(2,3)15-10-7(12)6(4-5-11)8(13)14/h6,11H,4-5H2,1-3H3,(H,10,12)(H,13,14)
InChIKeyATZWPXUMKIGBOV-UHFFFAOYSA-N
MW219.24 g/mol
LogP-0.08
Rot. Bonds5

About 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]butanoic acid

4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]butanoic acid (PubChem CID 141135925) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]butanoic acid
PubChem CID141135925
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]butanoic acid
SMILESCC(C)(C)ONC(=O)C(CCO)C(=O)O
InChIInChI=1S/C9H17NO5/c1-9(2,3)15-10-7(12)6(4-5-11)8(13)14/h6,11H,4-5H2,1-3H3,(H,10,12)(H,13,14)
InChIKeyATZWPXUMKIGBOV-UHFFFAOYSA-N
XLogP-0.08
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutanoic acid
CID 103499035
5-hydroxy-2-[(2-methylpropan-2-yl)oxyamino]pentanoic acid
CID 19708159
methyl 2-methyl-3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropanoate
CID 10798185
2-(aminomethyl)-4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]pentanamide
CID 107472596
(2S)-4-chloro-2-methyl-N-[(2-methylpropan-2-yl)oxy]-3-oxobutanamide
CID 141088676
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
4-hydroxy-N-[(2-methylpropan-2-yl)oxy]pentanamide
CID 82724624
(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide
CID 142703860
methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate
CID 10241957
2,2-dimethyl-N-[1-[(2-methylpropan-2-yl)oxyamino]-1-oxopropan-2-yl]propanamide
CID 82724608
2-cyclopropyl-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 82760561
(1-hydroxy-4,4-dimethylpentan-3-yl)carbamic acid
CID 87203972

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]butanoic acid?
The IUPAC name of 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]butanoic acid (CID 141135925) is 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]butanoic acid.
What is the SMILES notation for 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]butanoic acid?
The canonical SMILES for 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]butanoic acid is CC(C)(C)ONC(=O)C(CCO)C(=O)O.
What is the InChIKey of 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]butanoic acid?
The InChIKey is ATZWPXUMKIGBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5/c1-9(2,3)15-10-7(12)6(4-5-11)8(13)14/h6,11H,4-5H2,1-3H3,(H,10,12)(H,13,14).
What are the key properties of 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]butanoic acid?
4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]butanoic acid has a molecular weight of 219.24 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]butanoic acid is sourced from PubChem (CID 141135925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).