4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid

C18H27NO12 — CID 59383186

IUPAC4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCCN(CCOC(=O)CCC(=O)O)CCOC(=O)CCC(=O)O
InChIInChI=1S/C18H27NO12/c20-13(21)1-4-16(26)29-10-7-19(8-11-30-17(27)5-2-14(22)23)9-12-31-18(28)6-3-15(24)25/h1-12H2,(H,20,21)(H,22,23)(H,24,25)
InChIKeyMMBSKOGWNJMVSO-UHFFFAOYSA-N
MW449.41 g/mol
LogP-0.49
Rot. Bonds18

About 4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid

4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid (PubChem CID 59383186) has the molecular formula C18H27NO12 and a molecular weight of 449.41 g/mol. Its IUPAC name is 4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid
PubChem CID59383186
Molecular FormulaC18H27NO12
Molecular Weight449.41 g/mol
Exact Mass449.15
IUPAC Name4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCCN(CCOC(=O)CCC(=O)O)CCOC(=O)CCC(=O)O
InChIInChI=1S/C18H27NO12/c20-13(21)1-4-16(26)29-10-7-19(8-11-30-17(27)5-2-14(22)23)9-12-31-18(28)6-3-15(24)25/h1-12H2,(H,20,21)(H,22,23)(H,24,25)
InChIKeyMMBSKOGWNJMVSO-UHFFFAOYSA-N
XLogP-0.49
TPSA194.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoethoxy)-4-oxobutanoic acid
CID 3289614
2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate
CID 163978517
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 21421399
4-[6-[2-[2-[butyl-[2-[6-(3-carboxypropanoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobutanoic acid
CID 18730717
4-oxo-4-(2-sulfoethoxy)butanoic acid
CID 129061829
4,7,10-trioxo-10-propoxydecanoic acid
CID 171812986
4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid
CID 89178356
4-[2-[2-methoxyethyl(4-oxobutanoyl)amino]ethoxy]-4-oxobutanoic acid
CID 142491942
2-[2-butanoyloxyethyl-[2-(3-methylbutanoyloxy)ethyl]amino]ethyl 3-methylbutanoate
CID 146564672
4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid
CID 58884340
2-amino-4-(3-carboxypropanoyloxy)butanoic acid
CID 954

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid (CID 59383186) is 4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCCN(CCOC(=O)CCC(=O)O)CCOC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid?
The InChIKey is MMBSKOGWNJMVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO12/c20-13(21)1-4-16(26)29-10-7-19(8-11-30-17(27)5-2-14(22)23)9-12-31-18(28)6-3-15(24)25/h1-12H2,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid?
4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid has a molecular weight of 449.41 g/mol, XLogP of -0.49, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 59383186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).