(5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid

C19H21NO7 — CID 67214946

IUPAC(5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid
SMILESC[C@@H](CC(c1ccc(O)c(O)c1)C(N)C(=O)O)OC(=O)c1ccccc1O
InChIInChI=1S/C19H21NO7/c1-10(27-19(26)12-4-2-3-5-14(12)21)8-13(17(20)18(24)25)11-6-7-15(22)16(23)9-11/h2-7,9-10,13,17,21-23H,8,20H2,1H3,(H,24,25)/t10-,13?,17?/m0/s1
InChIKeyFHUYJPXUKWMSBL-ITNLDZRZSA-N
MW375.38 g/mol
LogP1.93
Rot. Bonds7

About (5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid

(5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid (PubChem CID 67214946) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is (5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid.

Molecular Properties

Compound Name(5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid
PubChem CID67214946
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Name(5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid
SMILESC[C@@H](CC(c1ccc(O)c(O)c1)C(N)C(=O)O)OC(=O)c1ccccc1O
InChIInChI=1S/C19H21NO7/c1-10(27-19(26)12-4-2-3-5-14(12)21)8-13(17(20)18(24)25)11-6-7-15(22)16(23)9-11/h2-7,9-10,13,17,21-23H,8,20H2,1H3,(H,24,25)/t10-,13?,17?/m0/s1
InChIKeyFHUYJPXUKWMSBL-ITNLDZRZSA-N
XLogP1.93
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-hydroxybenzoyl)oxyhexanoic acid;hydrochloride
CID 67213899
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-6-(2-hydroxybenzoyl)oxyhexanoic acid
CID 67214546
(2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid
CID 66945241
(2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid
CID 67214137
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid
CID 66944030
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]hexanoic acid
CID 66944031
(2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 66931178
1-phenylpropan-2-yl 2-hydroxybenzoate
CID 139897029
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid
CID 66945598
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid
CID 66945662
(1-amino-2-phenylpropyl) 2-hydroxybenzoate
CID 175312215
4-methylpentan-2-yl 2-aminobenzoate
CID 61278616

Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid?
The IUPAC name of (5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid (CID 67214946) is (5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid.
What is the SMILES notation for (5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid?
The canonical SMILES for (5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid is C[C@@H](CC(c1ccc(O)c(O)c1)C(N)C(=O)O)OC(=O)c1ccccc1O.
What is the InChIKey of (5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid?
The InChIKey is FHUYJPXUKWMSBL-ITNLDZRZSA-N. The full InChI is InChI=1S/C19H21NO7/c1-10(27-19(26)12-4-2-3-5-14(12)21)8-13(17(20)18(24)25)11-6-7-15(22)16(23)9-11/h2-7,9-10,13,17,21-23H,8,20H2,1H3,(H,24,25)/t10-,13?,17?/m0/s1.
What are the key properties of (5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid?
(5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid has a molecular weight of 375.38 g/mol, XLogP of 1.93, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid is sourced from PubChem (CID 67214946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).