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

C9H17NO5 — CID 174431807

IUPAC3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)O)C(N)CO
InChIInChI=1S/C9H17NO5/c1-9(2,3)15-8(14)6(7(12)13)5(10)4-11/h5-6,11H,4,10H2,1-3H3,(H,12,13)
InChIKeyGVKOELYLKHUWMC-UHFFFAOYSA-N
MW219.24 g/mol
LogP-0.65
Rot. Bonds4

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

3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (PubChem CID 174431807) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.

Molecular Properties

Compound Name3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
PubChem CID174431807
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)O)C(N)CO
InChIInChI=1S/C9H17NO5/c1-9(2,3)15-8(14)6(7(12)13)5(10)4-11/h5-6,11H,4,10H2,1-3H3,(H,12,13)
InChIKeyGVKOELYLKHUWMC-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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Related Compounds

(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 87751195
(2S)-2-[amino(hydroxy)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174431391
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 53444964
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 56923702
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 87496644
4-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 87342926
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 57376503
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
(2S)-3-amino-4-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 57349754
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylbutanoic acid
CID 53444959
5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 19038649
(2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95475905

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The IUPAC name of 3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (CID 174431807) is 3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.
What is the SMILES notation for 3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The canonical SMILES for 3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is CC(C)(C)OC(=O)C(C(=O)O)C(N)CO.
What is the InChIKey of 3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The InChIKey is GVKOELYLKHUWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5/c1-9(2,3)15-8(14)6(7(12)13)5(10)4-11/h5-6,11H,4,10H2,1-3H3,(H,12,13).
What are the key properties of 3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
3-amino-4-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 3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is sourced from PubChem (CID 174431807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).