2,2-bis(2-aminoacetyl)-3,3-diethoxybutanedioic acid

C12H20N2O8 — CID 135375880

IUPAC2,2-bis(2-aminoacetyl)-3,3-diethoxybutanedioic acid
SMILESCCOC(OCC)(C(=O)O)C(C(=O)O)(C(=O)CN)C(=O)CN
InChIInChI=1S/C12H20N2O8/c1-3-21-12(10(19)20,22-4-2)11(9(17)18,7(15)5-13)8(16)6-14/h3-6,13-14H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQVFTWWZWNFLQKA-UHFFFAOYSA-N
MW320.30 g/mol
LogP-2.03
Rot. Bonds11

About 2,2-bis(2-aminoacetyl)-3,3-diethoxybutanedioic acid

2,2-bis(2-aminoacetyl)-3,3-diethoxybutanedioic acid (PubChem CID 135375880) has the molecular formula C12H20N2O8 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2,2-bis(2-aminoacetyl)-3,3-diethoxybutanedioic acid.

Molecular Properties

Compound Name2,2-bis(2-aminoacetyl)-3,3-diethoxybutanedioic acid
PubChem CID135375880
Molecular FormulaC12H20N2O8
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Name2,2-bis(2-aminoacetyl)-3,3-diethoxybutanedioic acid
SMILESCCOC(OCC)(C(=O)O)C(C(=O)O)(C(=O)CN)C(=O)CN
InChIInChI=1S/C12H20N2O8/c1-3-21-12(10(19)20,22-4-2)11(9(17)18,7(15)5-13)8(16)6-14/h3-6,13-14H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQVFTWWZWNFLQKA-UHFFFAOYSA-N
XLogP-2.03
TPSA179.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-2.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;triethoxymethanamine
CID 175078602
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CID 87110855
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CID 173280031
2,2-dichloro-2-ethoxyacetic acid
CID 87516880
2,2-diethoxy-3-methoxycarbonyl-3-silylhexanoic acid
CID 174618110
ethyl 2,4-diamino-2-hydroxy-3-oxobutanoate
CID 88603843
azane;ethyl 4-amino-2-hydroxy-2-methyl-3-oxobutanoate;oxalic acid
CID 87661931
2-(triethoxymethyl)pent-2-enoic acid
CID 87142709
2-ethoxy-2-propylpentanoic acid
CID 78969603
acetic acid;1,1,1-triethoxyethane
CID 90101940
2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid
CID 173106065
2-aminoacetic acid;ethanamine
CID 162171079

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-aminoacetyl)-3,3-diethoxybutanedioic acid?
The IUPAC name of 2,2-bis(2-aminoacetyl)-3,3-diethoxybutanedioic acid (CID 135375880) is 2,2-bis(2-aminoacetyl)-3,3-diethoxybutanedioic acid.
What is the SMILES notation for 2,2-bis(2-aminoacetyl)-3,3-diethoxybutanedioic acid?
The canonical SMILES for 2,2-bis(2-aminoacetyl)-3,3-diethoxybutanedioic acid is CCOC(OCC)(C(=O)O)C(C(=O)O)(C(=O)CN)C(=O)CN.
What is the InChIKey of 2,2-bis(2-aminoacetyl)-3,3-diethoxybutanedioic acid?
The InChIKey is QVFTWWZWNFLQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O8/c1-3-21-12(10(19)20,22-4-2)11(9(17)18,7(15)5-13)8(16)6-14/h3-6,13-14H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2,2-bis(2-aminoacetyl)-3,3-diethoxybutanedioic acid?
2,2-bis(2-aminoacetyl)-3,3-diethoxybutanedioic acid has a molecular weight of 320.30 g/mol, XLogP of -2.03, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-aminoacetyl)-3,3-diethoxybutanedioic acid is sourced from PubChem (CID 135375880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).