2-[2-(dicarboxymethylcarbamoyl)tridecanoylamino]propanedioic acid

C20H32N2O10 — CID 23590178

IUPAC2-[2-(dicarboxymethylcarbamoyl)tridecanoylamino]propanedioic acid
SMILESCCCCCCCCCCCC(C(=O)NC(C(=O)O)C(=O)O)C(=O)NC(C(=O)O)C(=O)O
InChIInChI=1S/C20H32N2O10/c1-2-3-4-5-6-7-8-9-10-11-12(15(23)21-13(17(25)26)18(27)28)16(24)22-14(19(29)30)20(31)32/h12-14H,2-11H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyNNRGPYQMGOIHRA-UHFFFAOYSA-N
MW460.48 g/mol
LogP0.83
Rot. Bonds18

About 2-[2-(dicarboxymethylcarbamoyl)tridecanoylamino]propanedioic acid

2-[2-(dicarboxymethylcarbamoyl)tridecanoylamino]propanedioic acid (PubChem CID 23590178) has the molecular formula C20H32N2O10 and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-[2-(dicarboxymethylcarbamoyl)tridecanoylamino]propanedioic acid.

Molecular Properties

Compound Name2-[2-(dicarboxymethylcarbamoyl)tridecanoylamino]propanedioic acid
PubChem CID23590178
Molecular FormulaC20H32N2O10
Molecular Weight460.48 g/mol
Exact Mass460.21
IUPAC Name2-[2-(dicarboxymethylcarbamoyl)tridecanoylamino]propanedioic acid
SMILESCCCCCCCCCCCC(C(=O)NC(C(=O)O)C(=O)O)C(=O)NC(C(=O)O)C(=O)O
InChIInChI=1S/C20H32N2O10/c1-2-3-4-5-6-7-8-9-10-11-12(15(23)21-13(17(25)26)18(27)28)16(24)22-14(19(29)30)20(31)32/h12-14H,2-11H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyNNRGPYQMGOIHRA-UHFFFAOYSA-N
XLogP0.83
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 50.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
magnesium;2-decylpropanedioic acid;hydride
CID 174968780
2-decylpropanedioic acid;ethane-1,2-diol
CID 174702974
2-(8-nonyl-9-octyloctadecyl)propanedioic acid
CID 142769459
2-carbamoylhexadecanoic acid
CID 172818471
trilithium;2-octylpropanedioic acid;borate
CID 175907806
dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
2-(6-ethylpentadecyl)propanedioic acid
CID 87568390
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dicarboxymethylcarbamoyl)tridecanoylamino]propanedioic acid?
The IUPAC name of 2-[2-(dicarboxymethylcarbamoyl)tridecanoylamino]propanedioic acid (CID 23590178) is 2-[2-(dicarboxymethylcarbamoyl)tridecanoylamino]propanedioic acid.
What is the SMILES notation for 2-[2-(dicarboxymethylcarbamoyl)tridecanoylamino]propanedioic acid?
The canonical SMILES for 2-[2-(dicarboxymethylcarbamoyl)tridecanoylamino]propanedioic acid is CCCCCCCCCCCC(C(=O)NC(C(=O)O)C(=O)O)C(=O)NC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(dicarboxymethylcarbamoyl)tridecanoylamino]propanedioic acid?
The InChIKey is NNRGPYQMGOIHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O10/c1-2-3-4-5-6-7-8-9-10-11-12(15(23)21-13(17(25)26)18(27)28)16(24)22-14(19(29)30)20(31)32/h12-14H,2-11H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[2-(dicarboxymethylcarbamoyl)tridecanoylamino]propanedioic acid?
2-[2-(dicarboxymethylcarbamoyl)tridecanoylamino]propanedioic acid has a molecular weight of 460.48 g/mol, XLogP of 0.83, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dicarboxymethylcarbamoyl)tridecanoylamino]propanedioic acid is sourced from PubChem (CID 23590178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).