2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid

C30H31NO12 — CID 129008996

IUPAC2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid
SMILESCOc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(CO)C(=O)O)c(O)c3)c(OC)c2)c(OC)c1
InChIInChI=1S/C30H31NO12/c1-14-8-18(10-21(33)24(14)27(34)31-20(13-32)28(35)36)42-29(37)26-16(3)9-19(12-23(26)41-6)43-30(38)25-15(2)7-17(39-4)11-22(25)40-5/h7-12,20,32-33H,13H2,1-6H3,(H,31,34)(H,35,36)
InChIKeyMSLCKSISNXSJJH-UHFFFAOYSA-N
MW597.57 g/mol
LogP2.96
Rot. Bonds11

About 2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid

2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid (PubChem CID 129008996) has the molecular formula C30H31NO12 and a molecular weight of 597.57 g/mol. Its IUPAC name is 2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid
PubChem CID129008996
Molecular FormulaC30H31NO12
Molecular Weight597.57 g/mol
Exact Mass597.18
IUPAC Name2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid
SMILESCOc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(CO)C(=O)O)c(O)c3)c(OC)c2)c(OC)c1
InChIInChI=1S/C30H31NO12/c1-14-8-18(10-21(33)24(14)27(34)31-20(13-32)28(35)36)42-29(37)26-16(3)9-19(12-23(26)41-6)43-30(38)25-15(2)7-17(39-4)11-22(25)40-5/h7-12,20,32-33H,13H2,1-6H3,(H,31,34)(H,35,36)
InChIKeyMSLCKSISNXSJJH-UHFFFAOYSA-N
XLogP2.96
TPSA187.15 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.57
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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
(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
2-[(2,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
CID 43357821
[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate
CID 10096758
bis(2,4-dimethoxy-6-methylphenyl)methanone
CID 54389353
3-hydroxy-1-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenylpropan-1-one
CID 13359570
(2S)-2-[(2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61181766
(2,6-dihydroxy-4-methoxyphenyl)-(4-hydroxy-2-methoxy-6-methylphenyl)methanone
CID 23757122
3-hydroxy-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
CID 10955251
(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
N-butan-2-yl-2,4,6-trimethoxybenzamide
CID 110764612

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid (CID 129008996) is 2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid is COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(CO)C(=O)O)c(O)c3)c(OC)c2)c(OC)c1.
What is the InChIKey of 2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is MSLCKSISNXSJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO12/c1-14-8-18(10-21(33)24(14)27(34)31-20(13-32)28(35)36)42-29(37)26-16(3)9-19(12-23(26)41-6)43-30(38)25-15(2)7-17(39-4)11-22(25)40-5/h7-12,20,32-33H,13H2,1-6H3,(H,31,34)(H,35,36).
What are the key properties of 2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid?
2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 597.57 g/mol, XLogP of 2.96, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 129008996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).