2,9-diamino-5-[amino(carboxy)methyl]-6-oxodecanedioic acid

C12H21N3O7 — CID 53463657

IUPAC2,9-diamino-5-[amino(carboxy)methyl]-6-oxodecanedioic acid
SMILESNC(CCC(=O)C(CCC(N)C(=O)O)C(N)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O7/c13-6(10(17)18)2-1-5(9(15)12(21)22)8(16)4-3-7(14)11(19)20/h5-7,9H,1-4,13-15H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyPARIWXLJGXMMNN-UHFFFAOYSA-N
MW319.31 g/mol
LogP-2.03
Rot. Bonds11

About 2,9-diamino-5-[amino(carboxy)methyl]-6-oxodecanedioic acid

2,9-diamino-5-[amino(carboxy)methyl]-6-oxodecanedioic acid (PubChem CID 53463657) has the molecular formula C12H21N3O7 and a molecular weight of 319.31 g/mol. Its IUPAC name is 2,9-diamino-5-[amino(carboxy)methyl]-6-oxodecanedioic acid.

Molecular Properties

Compound Name2,9-diamino-5-[amino(carboxy)methyl]-6-oxodecanedioic acid
PubChem CID53463657
Molecular FormulaC12H21N3O7
Molecular Weight319.31 g/mol
Exact Mass319.14
IUPAC Name2,9-diamino-5-[amino(carboxy)methyl]-6-oxodecanedioic acid
SMILESNC(CCC(=O)C(CCC(N)C(=O)O)C(N)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O7/c13-6(10(17)18)2-1-5(9(15)12(21)22)8(16)4-3-7(14)11(19)20/h5-7,9H,1-4,13-15H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyPARIWXLJGXMMNN-UHFFFAOYSA-N
XLogP-2.03
TPSA207.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.31
LogP ≤ 5-2.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2,6,6-triamino-5-oxohexanoic acid
CID 89066239
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2,5-diamino-5-oxo(413C)pentanoic acid
CID 71309916
2-aminopentanedioic acid;hexahydrate
CID 173177476

Frequently Asked Questions

What is the IUPAC name of 2,9-diamino-5-[amino(carboxy)methyl]-6-oxodecanedioic acid?
The IUPAC name of 2,9-diamino-5-[amino(carboxy)methyl]-6-oxodecanedioic acid (CID 53463657) is 2,9-diamino-5-[amino(carboxy)methyl]-6-oxodecanedioic acid.
What is the SMILES notation for 2,9-diamino-5-[amino(carboxy)methyl]-6-oxodecanedioic acid?
The canonical SMILES for 2,9-diamino-5-[amino(carboxy)methyl]-6-oxodecanedioic acid is NC(CCC(=O)C(CCC(N)C(=O)O)C(N)C(=O)O)C(=O)O.
What is the InChIKey of 2,9-diamino-5-[amino(carboxy)methyl]-6-oxodecanedioic acid?
The InChIKey is PARIWXLJGXMMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O7/c13-6(10(17)18)2-1-5(9(15)12(21)22)8(16)4-3-7(14)11(19)20/h5-7,9H,1-4,13-15H2,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2,9-diamino-5-[amino(carboxy)methyl]-6-oxodecanedioic acid?
2,9-diamino-5-[amino(carboxy)methyl]-6-oxodecanedioic acid has a molecular weight of 319.31 g/mol, XLogP of -2.03, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diamino-5-[amino(carboxy)methyl]-6-oxodecanedioic acid is sourced from PubChem (CID 53463657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).