(4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid

C15H25NO4 — CID 101238631

IUPAC(4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid
SMILESCC1=C(COC(=O)[C@@H](N)CCC(=O)O)C(C)(C)CCC1
InChIInChI=1S/C15H25NO4/c1-10-5-4-8-15(2,3)11(10)9-20-14(19)12(16)6-7-13(17)18/h12H,4-9,16H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyLEJUYHPXWFVGOF-LBPRGKRZSA-N
MW283.37 g/mol
LogP2.25
Rot. Bonds6

About (4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid

(4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid (PubChem CID 101238631) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is (4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid
PubChem CID101238631
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name(4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid
SMILESCC1=C(COC(=O)[C@@H](N)CCC(=O)O)C(C)(C)CCC1
InChIInChI=1S/C15H25NO4/c1-10-5-4-8-15(2,3)11(10)9-20-14(19)12(16)6-7-13(17)18/h12H,4-9,16H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyLEJUYHPXWFVGOF-LBPRGKRZSA-N
XLogP2.25
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988
(4R)-5-acetylperoxy-4-amino-5-oxopentanoic acid
CID 141485136
(3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one
CID 14809640
(4S)-4-amino-5-cyclopropylidene-5-hydroxypentanoic acid
CID 89012099
3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid
CID 67626510
4-amino-5-(2,3-dihydroxypropoxy)-5-oxopentanoic acid
CID 135319453
4-amino-5-oxo-5-[2-(4-oxopentanoyloxy)ethoxy]pentanoic acid
CID 88870224
(4R)-4-amino-6-methyl-5-oxoheptanoic acid
CID 139478351
(4S)-4-amino-5-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoic acid
CID 67883901
4-amino-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid
CID 170721410
4-amino-5-(2-amino-3-methylpentanoyl)peroxy-5-oxopentanoic acid
CID 156963467

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid?
The IUPAC name of (4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid (CID 101238631) is (4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid?
The canonical SMILES for (4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid is CC1=C(COC(=O)[C@@H](N)CCC(=O)O)C(C)(C)CCC1.
What is the InChIKey of (4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid?
The InChIKey is LEJUYHPXWFVGOF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25NO4/c1-10-5-4-8-15(2,3)11(10)9-20-14(19)12(16)6-7-13(17)18/h12H,4-9,16H2,1-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid?
(4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid has a molecular weight of 283.37 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-oxo-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]pentanoic acid is sourced from PubChem (CID 101238631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).