(2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid

C28H27NO11 — CID 25243663

IUPAC(2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid
SMILESCOc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c3)c(O)c2)c(O)c1
InChIInChI=1S/C28H27NO11/c1-12-7-17(10-19(30)22(12)25(33)29-15(4)26(34)35)39-28(37)24-14(3)8-18(11-21(24)32)40-27(36)23-13(2)6-16(38-5)9-20(23)31/h6-11,15,30-32H,1-5H3,(H,29,33)(H,34,35)/t15-/m1/s1
InChIKeyMRXFLJQBLAIVOO-OAHLLOKOSA-N
MW553.52 g/mol
LogP3.38
Rot. Bonds8

About (2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid

(2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid (PubChem CID 25243663) has the molecular formula C28H27NO11 and a molecular weight of 553.52 g/mol. Its IUPAC name is (2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid
PubChem CID25243663
Molecular FormulaC28H27NO11
Molecular Weight553.52 g/mol
Exact Mass553.16
IUPAC Name(2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid
SMILESCOc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c3)c(O)c2)c(O)c1
InChIInChI=1S/C28H27NO11/c1-12-7-17(10-19(30)22(12)25(33)29-15(4)26(34)35)39-28(37)24-14(3)8-18(11-21(24)32)40-27(36)23-13(2)6-16(38-5)9-20(23)31/h6-11,15,30-32H,1-5H3,(H,29,33)(H,34,35)/t15-/m1/s1
InChIKeyMRXFLJQBLAIVOO-OAHLLOKOSA-N
XLogP3.38
TPSA188.92 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.52
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid
CID 10099481
2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid
CID 129008996
[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate
CID 10096758
(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
CID 10593660
2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid
CID 14408151
(2S)-2-[[(5S,6S)-1,5,6,9,14-pentahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
CID 162822824
(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate
CID 10571428
2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid
CID 5229702
2-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]propanoic acid
CID 82043387
(2R)-2-[(2-amino-4-methoxybenzoyl)amino]propanoic acid
CID 96696434
2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one
CID 82048974
2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid
CID 163039577

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid (CID 25243663) is (2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid is COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c3)c(O)c2)c(O)c1.
What is the InChIKey of (2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid?
The InChIKey is MRXFLJQBLAIVOO-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H27NO11/c1-12-7-17(10-19(30)22(12)25(33)29-15(4)26(34)35)39-28(37)24-14(3)8-18(11-21(24)32)40-27(36)23-13(2)6-16(38-5)9-20(23)31/h6-11,15,30-32H,1-5H3,(H,29,33)(H,34,35)/t15-/m1/s1.
What are the key properties of (2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid?
(2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid has a molecular weight of 553.52 g/mol, XLogP of 3.38, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 25243663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).