2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid

C16H26N2O10 — CID 121395507

IUPAC2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid
SMILESCCOC(=O)C(CCCCNC(CC(=O)O)C(=O)O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H26N2O10/c1-2-28-16(27)9(18-11(15(25)26)8-13(21)22)5-3-4-6-17-10(14(23)24)7-12(19)20/h9-11,17-18H,2-8H2,1H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyXDVMHEPKEIPFLN-UHFFFAOYSA-N
MW406.39 g/mol
LogP-0.88
Rot. Bonds16

About 2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid

2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid (PubChem CID 121395507) has the molecular formula C16H26N2O10 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid
PubChem CID121395507
Molecular FormulaC16H26N2O10
Molecular Weight406.39 g/mol
Exact Mass406.16
IUPAC Name2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid
SMILESCCOC(=O)C(CCCCNC(CC(=O)O)C(=O)O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H26N2O10/c1-2-28-16(27)9(18-11(15(25)26)8-13(21)22)5-3-4-6-17-10(14(23)24)7-12(19)20/h9-11,17-18H,2-8H2,1H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyXDVMHEPKEIPFLN-UHFFFAOYSA-N
XLogP-0.88
TPSA199.56 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 5-0.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid with MolForge

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Related Compounds

2-(decylamino)butanedioic acid
CID 11162902
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
2-(pentylamino)octanoic acid
CID 129188286
3-[[5-(2-carboxyethylamino)-6-ethoxy-6-oxohexyl]amino]propanoic acid
CID 90459151
(3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid
CID 138521163
(2S)-2-(5-aminopentylamino)butanedioic acid
CID 122552658
(2S)-2-[6-(methylamino)hexylamino]butanedioic acid
CID 131850258
2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid
CID 103252920
(3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid
CID 87886758
(2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid
CID 87646492
3-(butylamino)-4-methoxy-4-oxobutanoic acid
CID 174535168
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid?
The IUPAC name of 2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid (CID 121395507) is 2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid?
The canonical SMILES for 2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid is CCOC(=O)C(CCCCNC(CC(=O)O)C(=O)O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid?
The InChIKey is XDVMHEPKEIPFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O10/c1-2-28-16(27)9(18-11(15(25)26)8-13(21)22)5-3-4-6-17-10(14(23)24)7-12(19)20/h9-11,17-18H,2-8H2,1H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid?
2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid has a molecular weight of 406.39 g/mol, XLogP of -0.88, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid is sourced from PubChem (CID 121395507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).