3-[[3-(carboxymethyl)-3-hydroxy-4-oxo-4-propan-2-yloxybutanoyl]oxymethoxycarbonyl]-4-(2-methylpropoxycarbonyl)benzoic acid

C23H28O13 — CID 158016001

IUPAC3-[[3-(carboxymethyl)-3-hydroxy-4-oxo-4-propan-2-yloxybutanoyl]oxymethoxycarbonyl]-4-(2-methylpropoxycarbonyl)benzoic acid
SMILESCC(C)COC(=O)c1ccc(C(=O)O)cc1C(=O)OCOC(=O)CC(O)(CC(=O)O)C(=O)OC(C)C
InChIInChI=1S/C23H28O13/c1-12(2)10-33-20(29)15-6-5-14(19(27)28)7-16(15)21(30)35-11-34-18(26)9-23(32,8-17(24)25)22(31)36-13(3)4/h5-7,12-13,32H,8-11H2,1-4H3,(H,24,25)(H,27,28)
InChIKeyFFLVMRZGYPVOJE-UHFFFAOYSA-N
MW512.46 g/mol
LogP1.40
Rot. Bonds13

About 3-[[3-(carboxymethyl)-3-hydroxy-4-oxo-4-propan-2-yloxybutanoyl]oxymethoxycarbonyl]-4-(2-methylpropoxycarbonyl)benzoic acid

3-[[3-(carboxymethyl)-3-hydroxy-4-oxo-4-propan-2-yloxybutanoyl]oxymethoxycarbonyl]-4-(2-methylpropoxycarbonyl)benzoic acid (PubChem CID 158016001) has the molecular formula C23H28O13 and a molecular weight of 512.46 g/mol. Its IUPAC name is 3-[[3-(carboxymethyl)-3-hydroxy-4-oxo-4-propan-2-yloxybutanoyl]oxymethoxycarbonyl]-4-(2-methylpropoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name3-[[3-(carboxymethyl)-3-hydroxy-4-oxo-4-propan-2-yloxybutanoyl]oxymethoxycarbonyl]-4-(2-methylpropoxycarbonyl)benzoic acid
PubChem CID158016001
Molecular FormulaC23H28O13
Molecular Weight512.46 g/mol
Exact Mass512.15
IUPAC Name3-[[3-(carboxymethyl)-3-hydroxy-4-oxo-4-propan-2-yloxybutanoyl]oxymethoxycarbonyl]-4-(2-methylpropoxycarbonyl)benzoic acid
SMILESCC(C)COC(=O)c1ccc(C(=O)O)cc1C(=O)OCOC(=O)CC(O)(CC(=O)O)C(=O)OC(C)C
InChIInChI=1S/C23H28O13/c1-12(2)10-33-20(29)15-6-5-14(19(27)28)7-16(15)21(30)35-11-34-18(26)9-23(32,8-17(24)25)22(31)36-13(3)4/h5-7,12-13,32H,8-11H2,1-4H3,(H,24,25)(H,27,28)
InChIKeyFFLVMRZGYPVOJE-UHFFFAOYSA-N
XLogP1.40
TPSA200.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid
CID 123861760
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
2-O-[2-(diethylamino)ethyl] 1-O-propan-2-yl 4-aminobenzene-1,2-dicarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 156583208
5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 91210060
3-amino-4-propan-2-yloxycarbonylbenzoic acid
CID 154294271
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 54551739
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate
CID 22833452
3-acetyl-4-(2-methylpropoxy)benzoic acid
CID 97033854
4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid
CID 67630711
2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(carboxymethyl)-3-hydroxy-4-oxo-4-propan-2-yloxybutanoyl]oxymethoxycarbonyl]-4-(2-methylpropoxycarbonyl)benzoic acid?
The IUPAC name of 3-[[3-(carboxymethyl)-3-hydroxy-4-oxo-4-propan-2-yloxybutanoyl]oxymethoxycarbonyl]-4-(2-methylpropoxycarbonyl)benzoic acid (CID 158016001) is 3-[[3-(carboxymethyl)-3-hydroxy-4-oxo-4-propan-2-yloxybutanoyl]oxymethoxycarbonyl]-4-(2-methylpropoxycarbonyl)benzoic acid.
What is the SMILES notation for 3-[[3-(carboxymethyl)-3-hydroxy-4-oxo-4-propan-2-yloxybutanoyl]oxymethoxycarbonyl]-4-(2-methylpropoxycarbonyl)benzoic acid?
The canonical SMILES for 3-[[3-(carboxymethyl)-3-hydroxy-4-oxo-4-propan-2-yloxybutanoyl]oxymethoxycarbonyl]-4-(2-methylpropoxycarbonyl)benzoic acid is CC(C)COC(=O)c1ccc(C(=O)O)cc1C(=O)OCOC(=O)CC(O)(CC(=O)O)C(=O)OC(C)C.
What is the InChIKey of 3-[[3-(carboxymethyl)-3-hydroxy-4-oxo-4-propan-2-yloxybutanoyl]oxymethoxycarbonyl]-4-(2-methylpropoxycarbonyl)benzoic acid?
The InChIKey is FFLVMRZGYPVOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O13/c1-12(2)10-33-20(29)15-6-5-14(19(27)28)7-16(15)21(30)35-11-34-18(26)9-23(32,8-17(24)25)22(31)36-13(3)4/h5-7,12-13,32H,8-11H2,1-4H3,(H,24,25)(H,27,28).
What are the key properties of 3-[[3-(carboxymethyl)-3-hydroxy-4-oxo-4-propan-2-yloxybutanoyl]oxymethoxycarbonyl]-4-(2-methylpropoxycarbonyl)benzoic acid?
3-[[3-(carboxymethyl)-3-hydroxy-4-oxo-4-propan-2-yloxybutanoyl]oxymethoxycarbonyl]-4-(2-methylpropoxycarbonyl)benzoic acid has a molecular weight of 512.46 g/mol, XLogP of 1.40, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(carboxymethyl)-3-hydroxy-4-oxo-4-propan-2-yloxybutanoyl]oxymethoxycarbonyl]-4-(2-methylpropoxycarbonyl)benzoic acid is sourced from PubChem (CID 158016001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).