[(4S)-4-amino-4-[(3,4-dihydroxyphenyl)methyl]-5-methoxy-5-oxopentyl] benzoate

C20H23NO6 — CID 67213974

IUPAC[(4S)-4-amino-4-[(3,4-dihydroxyphenyl)methyl]-5-methoxy-5-oxopentyl] benzoate
SMILESCOC(=O)[C@](N)(CCCOC(=O)c1ccccc1)Cc1ccc(O)c(O)c1
InChIInChI=1S/C20H23NO6/c1-26-19(25)20(21,13-14-8-9-16(22)17(23)12-14)10-5-11-27-18(24)15-6-3-2-4-7-15/h2-4,6-9,12,22-23H,5,10-11,13,21H2,1H3/t20-/m0/s1
InChIKeyFUSXAVZXUDRESV-FQEVSTJZSA-N
MW373.41 g/mol
LogP2.15
Rot. Bonds8

About [(4S)-4-amino-4-[(3,4-dihydroxyphenyl)methyl]-5-methoxy-5-oxopentyl] benzoate

[(4S)-4-amino-4-[(3,4-dihydroxyphenyl)methyl]-5-methoxy-5-oxopentyl] benzoate (PubChem CID 67213974) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is [(4S)-4-amino-4-[(3,4-dihydroxyphenyl)methyl]-5-methoxy-5-oxopentyl] benzoate.

Molecular Properties

Compound Name[(4S)-4-amino-4-[(3,4-dihydroxyphenyl)methyl]-5-methoxy-5-oxopentyl] benzoate
PubChem CID67213974
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name[(4S)-4-amino-4-[(3,4-dihydroxyphenyl)methyl]-5-methoxy-5-oxopentyl] benzoate
SMILESCOC(=O)[C@](N)(CCCOC(=O)c1ccccc1)Cc1ccc(O)c(O)c1
InChIInChI=1S/C20H23NO6/c1-26-19(25)20(21,13-14-8-9-16(22)17(23)12-14)10-5-11-27-18(24)15-6-3-2-4-7-15/h2-4,6-9,12,22-23H,5,10-11,13,21H2,1H3/t20-/m0/s1
InChIKeyFUSXAVZXUDRESV-FQEVSTJZSA-N
XLogP2.15
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 141406892
[(3S)-3-amino-3-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] benzoate
CID 91098415
4,4-dimethylpentyl benzoate
CID 138733970
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
butyl benzoate;dihydrochloride
CID 141031125
(111C)butyl benzoate
CID 11994383
butyl benzoate;methane
CID 174523775
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-methoxybenzoyl)oxypropylamino]propanoic acid;hydrochloride
CID 67214106
(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid
CID 70547377
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-4-[(3,4-dihydroxyphenyl)methyl]-5-methoxy-5-oxopentyl] benzoate?
The IUPAC name of [(4S)-4-amino-4-[(3,4-dihydroxyphenyl)methyl]-5-methoxy-5-oxopentyl] benzoate (CID 67213974) is [(4S)-4-amino-4-[(3,4-dihydroxyphenyl)methyl]-5-methoxy-5-oxopentyl] benzoate.
What is the SMILES notation for [(4S)-4-amino-4-[(3,4-dihydroxyphenyl)methyl]-5-methoxy-5-oxopentyl] benzoate?
The canonical SMILES for [(4S)-4-amino-4-[(3,4-dihydroxyphenyl)methyl]-5-methoxy-5-oxopentyl] benzoate is COC(=O)[C@](N)(CCCOC(=O)c1ccccc1)Cc1ccc(O)c(O)c1.
What is the InChIKey of [(4S)-4-amino-4-[(3,4-dihydroxyphenyl)methyl]-5-methoxy-5-oxopentyl] benzoate?
The InChIKey is FUSXAVZXUDRESV-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23NO6/c1-26-19(25)20(21,13-14-8-9-16(22)17(23)12-14)10-5-11-27-18(24)15-6-3-2-4-7-15/h2-4,6-9,12,22-23H,5,10-11,13,21H2,1H3/t20-/m0/s1.
What are the key properties of [(4S)-4-amino-4-[(3,4-dihydroxyphenyl)methyl]-5-methoxy-5-oxopentyl] benzoate?
[(4S)-4-amino-4-[(3,4-dihydroxyphenyl)methyl]-5-methoxy-5-oxopentyl] benzoate has a molecular weight of 373.41 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-4-[(3,4-dihydroxyphenyl)methyl]-5-methoxy-5-oxopentyl] benzoate is sourced from PubChem (CID 67213974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).