(2S,4S,5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-fluorobenzoyl)oxy-4-methylhexanoic acid

C20H22FNO6 — CID 67214291

IUPAC(2S,4S,5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-fluorobenzoyl)oxy-4-methylhexanoic acid
SMILESC[C@H](OC(=O)c1ccc(F)cc1)[C@@H](C)C(c1ccc(O)c(O)c1)[C@H](N)C(=O)O
InChIInChI=1S/C20H22FNO6/c1-10(11(2)28-20(27)12-3-6-14(21)7-4-12)17(18(22)19(25)26)13-5-8-15(23)16(24)9-13/h3-11,17-18,23-24H,22H2,1-2H3,(H,25,26)/t10-,11+,17?,18+/m1/s1
InChIKeyIVZGRJCBWAHCIY-CCRVYVJUSA-N
MW391.40 g/mol
LogP2.61
Rot. Bonds7

About (2S,4S,5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-fluorobenzoyl)oxy-4-methylhexanoic acid

(2S,4S,5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-fluorobenzoyl)oxy-4-methylhexanoic acid (PubChem CID 67214291) has the molecular formula C20H22FNO6 and a molecular weight of 391.40 g/mol. Its IUPAC name is (2S,4S,5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-fluorobenzoyl)oxy-4-methylhexanoic acid.

Molecular Properties

Compound Name(2S,4S,5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-fluorobenzoyl)oxy-4-methylhexanoic acid
PubChem CID67214291
Molecular FormulaC20H22FNO6
Molecular Weight391.40 g/mol
Exact Mass391.14
IUPAC Name(2S,4S,5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-fluorobenzoyl)oxy-4-methylhexanoic acid
SMILESC[C@H](OC(=O)c1ccc(F)cc1)[C@@H](C)C(c1ccc(O)c(O)c1)[C@H](N)C(=O)O
InChIInChI=1S/C20H22FNO6/c1-10(11(2)28-20(27)12-3-6-14(21)7-4-12)17(18(22)19(25)26)13-5-8-15(23)16(24)9-13/h3-11,17-18,23-24H,22H2,1-2H3,(H,25,26)/t10-,11+,17?,18+/m1/s1
InChIKeyIVZGRJCBWAHCIY-CCRVYVJUSA-N
XLogP2.61
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.61
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,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid
CID 67214137
(2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950184
(2S,5R)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-hydroxybenzoyl)oxyhexanoic acid;hydrochloride
CID 67213899
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950879
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid
CID 66948641
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxypropylamino]propanoic acid;hydrochloride
CID 67213639
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66952000
(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66950509
(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid
CID 66948084
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid
CID 66949481
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid
CID 66951996
[(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate
CID 177399488

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-fluorobenzoyl)oxy-4-methylhexanoic acid?
The IUPAC name of (2S,4S,5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-fluorobenzoyl)oxy-4-methylhexanoic acid (CID 67214291) is (2S,4S,5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-fluorobenzoyl)oxy-4-methylhexanoic acid.
What is the SMILES notation for (2S,4S,5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-fluorobenzoyl)oxy-4-methylhexanoic acid?
The canonical SMILES for (2S,4S,5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-fluorobenzoyl)oxy-4-methylhexanoic acid is C[C@H](OC(=O)c1ccc(F)cc1)[C@@H](C)C(c1ccc(O)c(O)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S,4S,5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-fluorobenzoyl)oxy-4-methylhexanoic acid?
The InChIKey is IVZGRJCBWAHCIY-CCRVYVJUSA-N. The full InChI is InChI=1S/C20H22FNO6/c1-10(11(2)28-20(27)12-3-6-14(21)7-4-12)17(18(22)19(25)26)13-5-8-15(23)16(24)9-13/h3-11,17-18,23-24H,22H2,1-2H3,(H,25,26)/t10-,11+,17?,18+/m1/s1.
What are the key properties of (2S,4S,5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-fluorobenzoyl)oxy-4-methylhexanoic acid?
(2S,4S,5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-fluorobenzoyl)oxy-4-methylhexanoic acid has a molecular weight of 391.40 g/mol, XLogP of 2.61, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(4-fluorobenzoyl)oxy-4-methylhexanoic acid is sourced from PubChem (CID 67214291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).