2-[(7-ethoxy-7-oxoheptanoyl)amino]propanedioic acid

C12H19NO7 — CID 87607697

IUPAC2-[(7-ethoxy-7-oxoheptanoyl)amino]propanedioic acid
SMILESCCOC(=O)CCCCCC(=O)NC(C(=O)O)C(=O)O
InChIInChI=1S/C12H19NO7/c1-2-20-9(15)7-5-3-4-6-8(14)13-10(11(16)17)12(18)19/h10H,2-7H2,1H3,(H,13,14)(H,16,17)(H,18,19)
InChIKeyIHHPEUCNNUBYRS-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.15
Rot. Bonds10

About 2-[(7-ethoxy-7-oxoheptanoyl)amino]propanedioic acid

2-[(7-ethoxy-7-oxoheptanoyl)amino]propanedioic acid (PubChem CID 87607697) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-[(7-ethoxy-7-oxoheptanoyl)amino]propanedioic acid.

Molecular Properties

Compound Name2-[(7-ethoxy-7-oxoheptanoyl)amino]propanedioic acid
PubChem CID87607697
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name2-[(7-ethoxy-7-oxoheptanoyl)amino]propanedioic acid
SMILESCCOC(=O)CCCCCC(=O)NC(C(=O)O)C(=O)O
InChIInChI=1S/C12H19NO7/c1-2-20-9(15)7-5-3-4-6-8(14)13-10(11(16)17)12(18)19/h10H,2-7H2,1H3,(H,13,14)(H,16,17)(H,18,19)
InChIKeyIHHPEUCNNUBYRS-UHFFFAOYSA-N
XLogP0.15
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl icosanedioate
CID 5058538
diethyl decanedioate;propanedioic acid
CID 174518023
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
diethyl hexanedioate
CID 160747628
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
sodium;diethyl decanedioate;hydride
CID 173076435
(2S)-2-(hexadecanoylamino)-3-hexadecanoyloxypropanoic acid
CID 88629935
(2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid
CID 10093181
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethoxy-7-oxoheptanoyl)amino]propanedioic acid?
The IUPAC name of 2-[(7-ethoxy-7-oxoheptanoyl)amino]propanedioic acid (CID 87607697) is 2-[(7-ethoxy-7-oxoheptanoyl)amino]propanedioic acid.
What is the SMILES notation for 2-[(7-ethoxy-7-oxoheptanoyl)amino]propanedioic acid?
The canonical SMILES for 2-[(7-ethoxy-7-oxoheptanoyl)amino]propanedioic acid is CCOC(=O)CCCCCC(=O)NC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(7-ethoxy-7-oxoheptanoyl)amino]propanedioic acid?
The InChIKey is IHHPEUCNNUBYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO7/c1-2-20-9(15)7-5-3-4-6-8(14)13-10(11(16)17)12(18)19/h10H,2-7H2,1H3,(H,13,14)(H,16,17)(H,18,19).
What are the key properties of 2-[(7-ethoxy-7-oxoheptanoyl)amino]propanedioic acid?
2-[(7-ethoxy-7-oxoheptanoyl)amino]propanedioic acid has a molecular weight of 289.28 g/mol, XLogP of 0.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-ethoxy-7-oxoheptanoyl)amino]propanedioic acid is sourced from PubChem (CID 87607697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).