(2R)-5-acetyloxy-3-(3,4-dihydroxyphenyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C20H29NO8 — CID 66946781

IUPAC(2R)-5-acetyloxy-3-(3,4-dihydroxyphenyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(=O)OC(C)C(C)C(c1ccc(O)c(O)c1)[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H29NO8/c1-10(11(2)28-12(3)22)16(13-7-8-14(23)15(24)9-13)17(18(25)26)21-19(27)29-20(4,5)6/h7-11,16-17,23-24H,1-6H3,(H,21,27)(H,25,26)/t10?,11?,16?,17-/m1/s1
InChIKeyPJPRANSKRSXZRP-DUTCDRGVSA-N
MW411.45 g/mol
LogP2.75
Rot. Bonds7

About (2R)-5-acetyloxy-3-(3,4-dihydroxyphenyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2R)-5-acetyloxy-3-(3,4-dihydroxyphenyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 66946781) has the molecular formula C20H29NO8 and a molecular weight of 411.45 g/mol. Its IUPAC name is (2R)-5-acetyloxy-3-(3,4-dihydroxyphenyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2R)-5-acetyloxy-3-(3,4-dihydroxyphenyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID66946781
Molecular FormulaC20H29NO8
Molecular Weight411.45 g/mol
Exact Mass411.19
IUPAC Name(2R)-5-acetyloxy-3-(3,4-dihydroxyphenyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(=O)OC(C)C(C)C(c1ccc(O)c(O)c1)[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H29NO8/c1-10(11(2)28-12(3)22)16(13-7-8-14(23)15(24)9-13)17(18(25)26)21-19(27)29-20(4,5)6/h7-11,16-17,23-24H,1-6H3,(H,21,27)(H,25,26)/t10?,11?,16?,17-/m1/s1
InChIKeyPJPRANSKRSXZRP-DUTCDRGVSA-N
XLogP2.75
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.75
H-Bond Donors ≤ 54
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

(2R)-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 66931178
ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146286748
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropyl] acetate
CID 70164650
(2S)-2-(3-chloro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 90178572
2-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 22753538
(2R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 126969835
(3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87925903
(2S,3R)-3-(4-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 24720911
(2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 14110515
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
[(3-hydroxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] acetate
CID 152504774

Frequently Asked Questions

What is the IUPAC name of (2R)-5-acetyloxy-3-(3,4-dihydroxyphenyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2R)-5-acetyloxy-3-(3,4-dihydroxyphenyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 66946781) is (2R)-5-acetyloxy-3-(3,4-dihydroxyphenyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2R)-5-acetyloxy-3-(3,4-dihydroxyphenyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2R)-5-acetyloxy-3-(3,4-dihydroxyphenyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(=O)OC(C)C(C)C(c1ccc(O)c(O)c1)[C@@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-5-acetyloxy-3-(3,4-dihydroxyphenyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is PJPRANSKRSXZRP-DUTCDRGVSA-N. The full InChI is InChI=1S/C20H29NO8/c1-10(11(2)28-12(3)22)16(13-7-8-14(23)15(24)9-13)17(18(25)26)21-19(27)29-20(4,5)6/h7-11,16-17,23-24H,1-6H3,(H,21,27)(H,25,26)/t10?,11?,16?,17-/m1/s1.
What are the key properties of (2R)-5-acetyloxy-3-(3,4-dihydroxyphenyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2R)-5-acetyloxy-3-(3,4-dihydroxyphenyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 411.45 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-acetyloxy-3-(3,4-dihydroxyphenyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 66946781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).