3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid

C16H24N2O13 — CID 146580490

IUPAC3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid
SMILESCC(COC(=O)CC(O)(CC(=O)OCC(N)C(=O)O)C(=O)OCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C16H24N2O13/c1-7(12(21)22)4-29-10(19)2-16(28,15(27)31-6-9(18)14(25)26)3-11(20)30-5-8(17)13(23)24/h7-9,28H,2-6,17-18H2,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyDUNGXLCDZMHHES-UHFFFAOYSA-N
MW452.37 g/mol
LogP-3.33
Rot. Bonds14

About 3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid

3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid (PubChem CID 146580490) has the molecular formula C16H24N2O13 and a molecular weight of 452.37 g/mol. Its IUPAC name is 3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid
PubChem CID146580490
Molecular FormulaC16H24N2O13
Molecular Weight452.37 g/mol
Exact Mass452.13
IUPAC Name3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid
SMILESCC(COC(=O)CC(O)(CC(=O)OCC(N)C(=O)O)C(=O)OCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C16H24N2O13/c1-7(12(21)22)4-29-10(19)2-16(28,15(27)31-6-9(18)14(25)26)3-11(20)30-5-8(17)13(23)24/h7-9,28H,2-6,17-18H2,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyDUNGXLCDZMHHES-UHFFFAOYSA-N
XLogP-3.33
TPSA263.07 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500452.37
LogP ≤ 5-3.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 88522773
(2S)-2-amino-3-propanoyloxypropanoic acid
CID 56621340
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
(2S)-2-amino-3-(2-hydroxyacetyl)oxypropanoic acid
CID 45122522
(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid
CID 14218610
(2S)-2-amino-3-[(3R)-3-amino-3-hydroxypropanoyl]oxypropanoic acid
CID 91534703
bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+)
CID 22719185
propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 129217962
(2S)-3-acetyloxy-2-aminopropanoic acid
CID 88545588
1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 155602600
3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 87444139
(2S)-2-amino-3-octadecanoyloxypropanoic acid
CID 140580797

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid?
The IUPAC name of 3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid (CID 146580490) is 3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid is CC(COC(=O)CC(O)(CC(=O)OCC(N)C(=O)O)C(=O)OCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid?
The InChIKey is DUNGXLCDZMHHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O13/c1-7(12(21)22)4-29-10(19)2-16(28,15(27)31-6-9(18)14(25)26)3-11(20)30-5-8(17)13(23)24/h7-9,28H,2-6,17-18H2,1H3,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid?
3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid has a molecular weight of 452.37 g/mol, XLogP of -3.33, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 146580490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).