(2S)-2-amino-6,6-dimethoxy-3-oxohexanoic acid

C8H15NO5 — CID 139917802

IUPAC(2S)-2-amino-6,6-dimethoxy-3-oxohexanoic acid
SMILESCOC(CCC(=O)[C@H](N)C(=O)O)OC
InChIInChI=1S/C8H15NO5/c1-13-6(14-2)4-3-5(10)7(9)8(11)12/h6-7H,3-4,9H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyXJWCZNCIJSYXAV-ZETCQYMHSA-N
MW205.21 g/mol
LogP-0.63
Rot. Bonds7

About (2S)-2-amino-6,6-dimethoxy-3-oxohexanoic acid

(2S)-2-amino-6,6-dimethoxy-3-oxohexanoic acid (PubChem CID 139917802) has the molecular formula C8H15NO5 and a molecular weight of 205.21 g/mol. Its IUPAC name is (2S)-2-amino-6,6-dimethoxy-3-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6,6-dimethoxy-3-oxohexanoic acid
PubChem CID139917802
Molecular FormulaC8H15NO5
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name(2S)-2-amino-6,6-dimethoxy-3-oxohexanoic acid
SMILESCOC(CCC(=O)[C@H](N)C(=O)O)OC
InChIInChI=1S/C8H15NO5/c1-13-6(14-2)4-3-5(10)7(9)8(11)12/h6-7H,3-4,9H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyXJWCZNCIJSYXAV-ZETCQYMHSA-N
XLogP-0.63
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethoxypropyl)propanedioic acid
CID 88660648
2-amino-4,4-dimethoxybutanoic acid
CID 20649849
6,6-dimethoxy-2-methylhex-2-enamide
CID 91543963
7,7-dimethoxyheptanamide
CID 134986076
6,6-dimethoxy-2-methylhexanoic acid
CID 22887849
1,1-dimethoxy-8-methylnon-7-en-4-one
CID 13308241
(2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid
CID 54312308
(4S)-4-amino-4-methoxybutanoic acid
CID 146176394
2-amino-2-methoxyacetic acid
CID 23501104
4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid
CID 141304633
(2S)-2,6,6-triamino-5-oxohexanoic acid
CID 89066239
(3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one
CID 15677927

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6,6-dimethoxy-3-oxohexanoic acid?
The IUPAC name of (2S)-2-amino-6,6-dimethoxy-3-oxohexanoic acid (CID 139917802) is (2S)-2-amino-6,6-dimethoxy-3-oxohexanoic acid.
What is the SMILES notation for (2S)-2-amino-6,6-dimethoxy-3-oxohexanoic acid?
The canonical SMILES for (2S)-2-amino-6,6-dimethoxy-3-oxohexanoic acid is COC(CCC(=O)[C@H](N)C(=O)O)OC.
What is the InChIKey of (2S)-2-amino-6,6-dimethoxy-3-oxohexanoic acid?
The InChIKey is XJWCZNCIJSYXAV-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NO5/c1-13-6(14-2)4-3-5(10)7(9)8(11)12/h6-7H,3-4,9H2,1-2H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-6,6-dimethoxy-3-oxohexanoic acid?
(2S)-2-amino-6,6-dimethoxy-3-oxohexanoic acid has a molecular weight of 205.21 g/mol, XLogP of -0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6,6-dimethoxy-3-oxohexanoic acid is sourced from PubChem (CID 139917802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).