(2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid

C16H25NO5 — CID 135924654

IUPAC(2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid
SMILESCC(C)C/C(=N\[C@H](CO)C(=O)O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C16H25NO5/c1-9(2)5-10(17-11(8-18)15(21)22)14-12(19)6-16(3,4)7-13(14)20/h9,11,18-19H,5-8H2,1-4H3,(H,21,22)/b17-10+/t11-/m1/s1
InChIKeyPWFMJTZORWOFHE-JDAJCMJVSA-N
MW311.38 g/mol
LogP2.12
Rot. Bonds6

About (2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid

(2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid (PubChem CID 135924654) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid
PubChem CID135924654
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name(2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid
SMILESCC(C)C/C(=N\[C@H](CO)C(=O)O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C16H25NO5/c1-9(2)5-10(17-11(8-18)15(21)22)14-12(19)6-16(3,4)7-13(14)20/h9,11,18-19H,5-8H2,1-4H3,(H,21,22)/b17-10+/t11-/m1/s1
InChIKeyPWFMJTZORWOFHE-JDAJCMJVSA-N
XLogP2.12
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid (CID 135924654) is (2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid is CC(C)C/C(=N\[C@H](CO)C(=O)O)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of (2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid?
The InChIKey is PWFMJTZORWOFHE-JDAJCMJVSA-N. The full InChI is InChI=1S/C16H25NO5/c1-9(2)5-10(17-11(8-18)15(21)22)14-12(19)6-16(3,4)7-13(14)20/h9,11,18-19H,5-8H2,1-4H3,(H,21,22)/b17-10+/t11-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid?
(2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid is sourced from PubChem (CID 135924654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).