2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid

C15H20N2O6 — CID 90789030

IUPAC2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid
SMILESCC(=O)Oc1c(OC(=O)[C@@H](N)CCCCN)cccc1C(=O)O
InChIInChI=1S/C15H20N2O6/c1-9(18)22-13-10(14(19)20)5-4-7-12(13)23-15(21)11(17)6-2-3-8-16/h4-5,7,11H,2-3,6,8,16-17H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyLKOUAYVLMYCOAY-NSHDSACASA-N
MW324.33 g/mol
LogP0.67
Rot. Bonds8

About 2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid

2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid (PubChem CID 90789030) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid
PubChem CID90789030
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid
SMILESCC(=O)Oc1c(OC(=O)[C@@H](N)CCCCN)cccc1C(=O)O
InChIInChI=1S/C15H20N2O6/c1-9(18)22-13-10(14(19)20)5-4-7-12(13)23-15(21)11(17)6-2-3-8-16/h4-5,7,11H,2-3,6,8,16-17H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyLKOUAYVLMYCOAY-NSHDSACASA-N
XLogP0.67
TPSA141.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxy-3-hydroperoxybenzoic acid
CID 173352180
2-acetyloxy-3-(1-aminopropyl)benzoic acid
CID 68635427
3-acetyl-2-acetyloxybenzoic acid
CID 18432402
aluminum tris(2-acetyloxy-3-carboxyphenolate)
CID 70582813
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid
CID 101156001
(4-methylphenyl) (2S)-2,6-diaminohexanoate
CID 155774023
(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid
CID 91045308
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678
[2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate
CID 146263738
2-(2-hydroxypropanoyloxy)-3-methoxybenzoic acid
CID 117054066

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid?
The IUPAC name of 2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid (CID 90789030) is 2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid.
What is the SMILES notation for 2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid?
The canonical SMILES for 2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid is CC(=O)Oc1c(OC(=O)[C@@H](N)CCCCN)cccc1C(=O)O.
What is the InChIKey of 2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid?
The InChIKey is LKOUAYVLMYCOAY-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N2O6/c1-9(18)22-13-10(14(19)20)5-4-7-12(13)23-15(21)11(17)6-2-3-8-16/h4-5,7,11H,2-3,6,8,16-17H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid?
2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid has a molecular weight of 324.33 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid is sourced from PubChem (CID 90789030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).