4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid

C13H25NO5 — CID 143738925

IUPAC4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid
SMILESCC(C)(C)OC(O)NC(CC1CCC1)C(O)C(=O)O
InChIInChI=1S/C13H25NO5/c1-13(2,3)19-12(18)14-9(10(15)11(16)17)7-8-5-4-6-8/h8-10,12,14-15,18H,4-7H2,1-3H3,(H,16,17)
InChIKeySORHTMWPIUXAEO-UHFFFAOYSA-N
MW275.34 g/mol
LogP0.67
Rot. Bonds7

About 4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid

4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid (PubChem CID 143738925) has the molecular formula C13H25NO5 and a molecular weight of 275.34 g/mol. Its IUPAC name is 4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid.

Molecular Properties

Compound Name4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid
PubChem CID143738925
Molecular FormulaC13H25NO5
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Name4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid
SMILESCC(C)(C)OC(O)NC(CC1CCC1)C(O)C(=O)O
InChIInChI=1S/C13H25NO5/c1-13(2,3)19-12(18)14-9(10(15)11(16)17)7-8-5-4-6-8/h8-10,12,14-15,18H,4-7H2,1-3H3,(H,16,17)
InChIKeySORHTMWPIUXAEO-UHFFFAOYSA-N
XLogP0.67
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-cyclohexyl-2-hydroxy-3-(methylamino)butanoic acid
CID 70425259
[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]carbamic acid
CID 91554374
(2R,3S)-4-cyclobutyl-2-hydroxy-3-nitrosobutanoic acid
CID 163831656
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
tert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate
CID 94863793
tert-butyl N-[1-(azanylidyne(113C)methyl)-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate
CID 57385968
1-cyclobutyl-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 105100757
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamate
CID 57229567
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoic acid
CID 57129165
3-cyclobutyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 116861122
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
4-cyclohexyl-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 142039620

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid?
The IUPAC name of 4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid (CID 143738925) is 4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid.
What is the SMILES notation for 4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid?
The canonical SMILES for 4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid is CC(C)(C)OC(O)NC(CC1CCC1)C(O)C(=O)O.
What is the InChIKey of 4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid?
The InChIKey is SORHTMWPIUXAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5/c1-13(2,3)19-12(18)14-9(10(15)11(16)17)7-8-5-4-6-8/h8-10,12,14-15,18H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid?
4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid has a molecular weight of 275.34 g/mol, XLogP of 0.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid is sourced from PubChem (CID 143738925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).