ethyl 3-aminobutanoate;2-hydroxy-3,5-di(propan-2-yl)benzoic acid;3-[[2-hydroxy-3,5-di(propan-2-yl)benzoyl]amino]butanoic acid

C36H56N2O9 — CID 159337764

IUPACethyl 3-aminobutanoate;2-hydroxy-3,5-di(propan-2-yl)benzoic acid;3-[[2-hydroxy-3,5-di(propan-2-yl)benzoyl]amino]butanoic acid
SMILESCC(C)c1cc(C(=O)O)c(O)c(C(C)C)c1.CC(CC(=O)O)NC(=O)c1cc(C(C)C)cc(C(C)C)c1O.CCOC(=O)CC(C)N
InChIInChI=1S/C17H25NO4.C13H18O3.C6H13NO2/c1-9(2)12-7-13(10(3)4)16(21)14(8-12)17(22)18-11(5)6-15(19)20;1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16;1-3-9-6(8)4-5(2)7/h7-11,21H,6H2,1-5H3,(H,18,22)(H,19,20);5-8,14H,1-4H3,(H,15,16);5H,3-4,7H2,1-2H3
InChIKeyLFTJIIXEQHGHSW-UHFFFAOYSA-N
MW660.85 g/mol
LogP6.86
Rot. Bonds12

About ethyl 3-aminobutanoate;2-hydroxy-3,5-di(propan-2-yl)benzoic acid;3-[[2-hydroxy-3,5-di(propan-2-yl)benzoyl]amino]butanoic acid

ethyl 3-aminobutanoate;2-hydroxy-3,5-di(propan-2-yl)benzoic acid;3-[[2-hydroxy-3,5-di(propan-2-yl)benzoyl]amino]butanoic acid (PubChem CID 159337764) has the molecular formula C36H56N2O9 and a molecular weight of 660.85 g/mol. Its IUPAC name is ethyl 3-aminobutanoate;2-hydroxy-3,5-di(propan-2-yl)benzoic acid;3-[[2-hydroxy-3,5-di(propan-2-yl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Nameethyl 3-aminobutanoate;2-hydroxy-3,5-di(propan-2-yl)benzoic acid;3-[[2-hydroxy-3,5-di(propan-2-yl)benzoyl]amino]butanoic acid
PubChem CID159337764
Molecular FormulaC36H56N2O9
Molecular Weight660.85 g/mol
Exact Mass660.40
IUPAC Nameethyl 3-aminobutanoate;2-hydroxy-3,5-di(propan-2-yl)benzoic acid;3-[[2-hydroxy-3,5-di(propan-2-yl)benzoyl]amino]butanoic acid
SMILESCC(C)c1cc(C(=O)O)c(O)c(C(C)C)c1.CC(CC(=O)O)NC(=O)c1cc(C(C)C)cc(C(C)C)c1O.CCOC(=O)CC(C)N
InChIInChI=1S/C17H25NO4.C13H18O3.C6H13NO2/c1-9(2)12-7-13(10(3)4)16(21)14(8-12)17(22)18-11(5)6-15(19)20;1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16;1-3-9-6(8)4-5(2)7/h7-11,21H,6H2,1-5H3,(H,18,22)(H,19,20);5-8,14H,1-4H3,(H,15,16);5H,3-4,7H2,1-2H3
InChIKeyLFTJIIXEQHGHSW-UHFFFAOYSA-N
XLogP6.86
TPSA196.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.85
LogP ≤ 56.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-aminobutanoate;2-hydroxy-3,5-di(propan-2-yl)benzoic acid;3-[[2-hydroxy-3,5-di(propan-2-yl)benzoyl]amino]butanoic acid?
The IUPAC name of ethyl 3-aminobutanoate;2-hydroxy-3,5-di(propan-2-yl)benzoic acid;3-[[2-hydroxy-3,5-di(propan-2-yl)benzoyl]amino]butanoic acid (CID 159337764) is ethyl 3-aminobutanoate;2-hydroxy-3,5-di(propan-2-yl)benzoic acid;3-[[2-hydroxy-3,5-di(propan-2-yl)benzoyl]amino]butanoic acid.
What is the SMILES notation for ethyl 3-aminobutanoate;2-hydroxy-3,5-di(propan-2-yl)benzoic acid;3-[[2-hydroxy-3,5-di(propan-2-yl)benzoyl]amino]butanoic acid?
The canonical SMILES for ethyl 3-aminobutanoate;2-hydroxy-3,5-di(propan-2-yl)benzoic acid;3-[[2-hydroxy-3,5-di(propan-2-yl)benzoyl]amino]butanoic acid is CC(C)c1cc(C(=O)O)c(O)c(C(C)C)c1.CC(CC(=O)O)NC(=O)c1cc(C(C)C)cc(C(C)C)c1O.CCOC(=O)CC(C)N.
What is the InChIKey of ethyl 3-aminobutanoate;2-hydroxy-3,5-di(propan-2-yl)benzoic acid;3-[[2-hydroxy-3,5-di(propan-2-yl)benzoyl]amino]butanoic acid?
The InChIKey is LFTJIIXEQHGHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4.C13H18O3.C6H13NO2/c1-9(2)12-7-13(10(3)4)16(21)14(8-12)17(22)18-11(5)6-15(19)20;1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16;1-3-9-6(8)4-5(2)7/h7-11,21H,6H2,1-5H3,(H,18,22)(H,19,20);5-8,14H,1-4H3,(H,15,16);5H,3-4,7H2,1-2H3.
What are the key properties of ethyl 3-aminobutanoate;2-hydroxy-3,5-di(propan-2-yl)benzoic acid;3-[[2-hydroxy-3,5-di(propan-2-yl)benzoyl]amino]butanoic acid?
ethyl 3-aminobutanoate;2-hydroxy-3,5-di(propan-2-yl)benzoic acid;3-[[2-hydroxy-3,5-di(propan-2-yl)benzoyl]amino]butanoic acid has a molecular weight of 660.85 g/mol, XLogP of 6.86, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-aminobutanoate;2-hydroxy-3,5-di(propan-2-yl)benzoic acid;3-[[2-hydroxy-3,5-di(propan-2-yl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 159337764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).