(2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid

C19H21NO6 — CID 67214137

IUPAC(2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid
SMILESC[C@@H](COC(=O)c1ccccc1)C(c1ccc(O)c(O)c1)[C@H](N)C(=O)O
InChIInChI=1S/C19H21NO6/c1-11(10-26-19(25)12-5-3-2-4-6-12)16(17(20)18(23)24)13-7-8-14(21)15(22)9-13/h2-9,11,16-17,21-22H,10,20H2,1H3,(H,23,24)/t11-,16?,17-/m0/s1
InChIKeyOWYMXYGFEPPNOJ-HVPTUWJBSA-N
MW359.38 g/mol
LogP2.09
Rot. Bonds7

About (2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid

(2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid (PubChem CID 67214137) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is (2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid
PubChem CID67214137
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name(2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid
SMILESC[C@@H](COC(=O)c1ccccc1)C(c1ccc(O)c(O)c1)[C@H](N)C(=O)O
InChIInChI=1S/C19H21NO6/c1-11(10-26-19(25)12-5-3-2-4-6-12)16(17(20)18(23)24)13-7-8-14(21)15(22)9-13/h2-9,11,16-17,21-22H,10,20H2,1H3,(H,23,24)/t11-,16?,17-/m0/s1
InChIKeyOWYMXYGFEPPNOJ-HVPTUWJBSA-N
XLogP2.09
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
CID 66949146
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid
CID 66944834
(2S,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride
CID 66952117
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid
CID 66943478
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
CID 66945649
(2S,4S,5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-fluorobenzoyl)oxy-4-methylhexanoic acid
CID 67214291
[(2R)-2-phenylpropyl] benzoate
CID 101021839
(5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid
CID 67214946
(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid
CID 66948332
(2S,5R)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-hydroxybenzoyl)oxyhexanoic acid;hydrochloride
CID 67213899
2-phenylpropyl 3,4,5-trihydroxybenzoate
CID 87719767
2-(2-hydroxy-4-methylphenyl)propyl benzoate
CID 132501075

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid?
The IUPAC name of (2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid (CID 67214137) is (2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid.
What is the SMILES notation for (2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid?
The canonical SMILES for (2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid is C[C@@H](COC(=O)c1ccccc1)C(c1ccc(O)c(O)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid?
The InChIKey is OWYMXYGFEPPNOJ-HVPTUWJBSA-N. The full InChI is InChI=1S/C19H21NO6/c1-11(10-26-19(25)12-5-3-2-4-6-12)16(17(20)18(23)24)13-7-8-14(21)15(22)9-13/h2-9,11,16-17,21-22H,10,20H2,1H3,(H,23,24)/t11-,16?,17-/m0/s1.
What are the key properties of (2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid?
(2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid has a molecular weight of 359.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid is sourced from PubChem (CID 67214137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).