(2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid

C19H27NO6 — CID 158635306

IUPAC(2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid
SMILESCC(=O)N[C@H](Cc1ccc(O)cc1)[C@H](O)C(=O)C[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C19H27NO6/c1-11(2)8-14(19(25)26)10-17(23)18(24)16(20-12(3)21)9-13-4-6-15(22)7-5-13/h4-7,11,14,16,18,22,24H,8-10H2,1-3H3,(H,20,21)(H,25,26)/t14-,16-,18+/m1/s1
InChIKeyZKHYLJAKEBKSDC-KYJSFNMBSA-N
MW365.43 g/mol
LogP1.51
Rot. Bonds10

About (2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid

(2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid (PubChem CID 158635306) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid.

Molecular Properties

Compound Name(2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid
PubChem CID158635306
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name(2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid
SMILESCC(=O)N[C@H](Cc1ccc(O)cc1)[C@H](O)C(=O)C[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C19H27NO6/c1-11(2)8-14(19(25)26)10-17(23)18(24)16(20-12(3)21)9-13-4-6-15(22)7-5-13/h4-7,11,14,16,18,22,24H,8-10H2,1-3H3,(H,20,21)(H,25,26)/t14-,16-,18+/m1/s1
InChIKeyZKHYLJAKEBKSDC-KYJSFNMBSA-N
XLogP1.51
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid
CID 158265138
6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid
CID 21125904
(2R)-2-[[2-hydroxy-3-(4-hydroxyphenyl)propyl]amino]-4-methylpentanoic acid
CID 57107214
N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)tetradecan-2-yl]acetamide
CID 156581196
3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid
CID 114284796
4-[[(4S,7R)-7-[[(6R)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-4-oxobutanoic acid
CID 158081603
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 102417733
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19954187
4-[(2S)-2-acetamido-3-amino-3-hydroxypropyl]benzoic acid
CID 177324828
2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 21147885
(2S)-2-amino-N-(1-hydroxy-4-methylpentan-2-yl)-3-(4-hydroxyphenyl)propanamide
CID 61245571
4-(4-hydroxyphenyl)-3-methylbutanoic acid
CID 23378394

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid?
The IUPAC name of (2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid (CID 158635306) is (2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid.
What is the SMILES notation for (2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid?
The canonical SMILES for (2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid is CC(=O)N[C@H](Cc1ccc(O)cc1)[C@H](O)C(=O)C[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid?
The InChIKey is ZKHYLJAKEBKSDC-KYJSFNMBSA-N. The full InChI is InChI=1S/C19H27NO6/c1-11(2)8-14(19(25)26)10-17(23)18(24)16(20-12(3)21)9-13-4-6-15(22)7-5-13/h4-7,11,14,16,18,22,24H,8-10H2,1-3H3,(H,20,21)(H,25,26)/t14-,16-,18+/m1/s1.
What are the key properties of (2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid?
(2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid has a molecular weight of 365.43 g/mol, XLogP of 1.51, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid is sourced from PubChem (CID 158635306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).