(2S)-2-amino-3-(3,4-dihydroxyphenyl)-6-(2-hydroxybenzoyl)oxyhexanoic acid

C19H21NO7 — CID 67214546

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-6-(2-hydroxybenzoyl)oxyhexanoic acid
SMILESN[C@H](C(=O)O)C(CCCOC(=O)c1ccccc1O)c1ccc(O)c(O)c1
InChIInChI=1S/C19H21NO7/c20-17(18(24)25)12(11-7-8-15(22)16(23)10-11)5-3-9-27-19(26)13-4-1-2-6-14(13)21/h1-2,4,6-8,10,12,17,21-23H,3,5,9,20H2,(H,24,25)/t12?,17-/m0/s1
InChIKeyDDWHYKPXUXIBPJ-TYJDENFWSA-N
MW375.38 g/mol
LogP1.94
Rot. Bonds8

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-6-(2-hydroxybenzoyl)oxyhexanoic acid

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-6-(2-hydroxybenzoyl)oxyhexanoic acid (PubChem CID 67214546) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-6-(2-hydroxybenzoyl)oxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-6-(2-hydroxybenzoyl)oxyhexanoic acid
PubChem CID67214546
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-6-(2-hydroxybenzoyl)oxyhexanoic acid
SMILESN[C@H](C(=O)O)C(CCCOC(=O)c1ccccc1O)c1ccc(O)c(O)c1
InChIInChI=1S/C19H21NO7/c20-17(18(24)25)12(11-7-8-15(22)16(23)10-11)5-3-9-27-19(26)13-4-1-2-6-14(13)21/h1-2,4,6-8,10,12,17,21-23H,3,5,9,20H2,(H,24,25)/t12?,17-/m0/s1
InChIKeyDDWHYKPXUXIBPJ-TYJDENFWSA-N
XLogP1.94
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.94
H-Bond Donors ≤ 55
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

(5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid
CID 67214946
4,7-diaminoheptyl 2-hydroxybenzoate
CID 67177128
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
(2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid
CID 67214137
2-chloroethyl 2-hydroxybenzoate
CID 13052757
2-fluoroethyl 2-hydroxybenzoate
CID 158044446
icosyl 2-hydroxybenzoate
CID 19044963
hexacosyl 2-hydroxybenzoate
CID 19044965
hexyl 2-hydroxybenzoate
CID 22629
(2S,5R)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-hydroxybenzoyl)oxyhexanoic acid;hydrochloride
CID 67213899
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-6-(2-hydroxybenzoyl)oxyhexanoic acid?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-6-(2-hydroxybenzoyl)oxyhexanoic acid (CID 67214546) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-6-(2-hydroxybenzoyl)oxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-6-(2-hydroxybenzoyl)oxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-6-(2-hydroxybenzoyl)oxyhexanoic acid is N[C@H](C(=O)O)C(CCCOC(=O)c1ccccc1O)c1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-6-(2-hydroxybenzoyl)oxyhexanoic acid?
The InChIKey is DDWHYKPXUXIBPJ-TYJDENFWSA-N. The full InChI is InChI=1S/C19H21NO7/c20-17(18(24)25)12(11-7-8-15(22)16(23)10-11)5-3-9-27-19(26)13-4-1-2-6-14(13)21/h1-2,4,6-8,10,12,17,21-23H,3,5,9,20H2,(H,24,25)/t12?,17-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-6-(2-hydroxybenzoyl)oxyhexanoic acid?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-6-(2-hydroxybenzoyl)oxyhexanoic acid has a molecular weight of 375.38 g/mol, XLogP of 1.94, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-6-(2-hydroxybenzoyl)oxyhexanoic acid is sourced from PubChem (CID 67214546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).