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

C19H22ClNO7 — CID 67213899

IUPAC(2S,5R)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-hydroxybenzoyl)oxyhexanoic acid;hydrochloride
SMILESC[C@H](CC(c1ccc(O)c(O)c1)[C@H](N)C(=O)O)OC(=O)c1ccc(O)cc1.Cl
InChIInChI=1S/C19H21NO7.ClH/c1-10(27-19(26)11-2-5-13(21)6-3-11)8-14(17(20)18(24)25)12-4-7-15(22)16(23)9-12;/h2-7,9-10,14,17,21-23H,8,20H2,1H3,(H,24,25);1H/t10-,14?,17+;/m1./s1
InChIKeyYPBVVOJNQBJOKC-GBNGTQASSA-N
MW411.84 g/mol
LogP2.36
Rot. Bonds7

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

(2S,5R)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-hydroxybenzoyl)oxyhexanoic acid;hydrochloride (PubChem CID 67213899) has the molecular formula C19H22ClNO7 and a molecular weight of 411.84 g/mol. Its IUPAC name is (2S,5R)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-hydroxybenzoyl)oxyhexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-hydroxybenzoyl)oxyhexanoic acid;hydrochloride
PubChem CID67213899
Molecular FormulaC19H22ClNO7
Molecular Weight411.84 g/mol
Exact Mass411.11
IUPAC Name(2S,5R)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-hydroxybenzoyl)oxyhexanoic acid;hydrochloride
SMILESC[C@H](CC(c1ccc(O)c(O)c1)[C@H](N)C(=O)O)OC(=O)c1ccc(O)cc1.Cl
InChIInChI=1S/C19H21NO7.ClH/c1-10(27-19(26)11-2-5-13(21)6-3-11)8-14(17(20)18(24)25)12-4-7-15(22)16(23)9-12;/h2-7,9-10,14,17,21-23H,8,20H2,1H3,(H,24,25);1H/t10-,14?,17+;/m1./s1
InChIKeyYPBVVOJNQBJOKC-GBNGTQASSA-N
XLogP2.36
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 52.36
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

(5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid
CID 67214946
(2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid
CID 66945241
(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
(2S,4S,5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-fluorobenzoyl)oxy-4-methylhexanoic acid
CID 67214291
(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
(2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid
CID 67214137
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid
CID 66944383
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
CID 66949455
(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66945342

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-hydroxybenzoyl)oxyhexanoic acid;hydrochloride?
The IUPAC name of (2S,5R)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-hydroxybenzoyl)oxyhexanoic acid;hydrochloride (CID 67213899) is (2S,5R)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-hydroxybenzoyl)oxyhexanoic acid;hydrochloride.
What is the SMILES notation for (2S,5R)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-hydroxybenzoyl)oxyhexanoic acid;hydrochloride?
The canonical SMILES for (2S,5R)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-hydroxybenzoyl)oxyhexanoic acid;hydrochloride is C[C@H](CC(c1ccc(O)c(O)c1)[C@H](N)C(=O)O)OC(=O)c1ccc(O)cc1.Cl.
What is the InChIKey of (2S,5R)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-hydroxybenzoyl)oxyhexanoic acid;hydrochloride?
The InChIKey is YPBVVOJNQBJOKC-GBNGTQASSA-N. The full InChI is InChI=1S/C19H21NO7.ClH/c1-10(27-19(26)11-2-5-13(21)6-3-11)8-14(17(20)18(24)25)12-4-7-15(22)16(23)9-12;/h2-7,9-10,14,17,21-23H,8,20H2,1H3,(H,24,25);1H/t10-,14?,17+;/m1./s1.
What are the key properties of (2S,5R)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-hydroxybenzoyl)oxyhexanoic acid;hydrochloride?
(2S,5R)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-hydroxybenzoyl)oxyhexanoic acid;hydrochloride has a molecular weight of 411.84 g/mol, XLogP of 2.36, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-hydroxybenzoyl)oxyhexanoic acid;hydrochloride is sourced from PubChem (CID 67213899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).