2,6-diamino-12-azido-7,11-dioxododecanoic acid

C12H21N5O4 — CID 175304570

IUPAC2,6-diamino-12-azido-7,11-dioxododecanoic acid
SMILES[N-]=[N+]=NCC(=O)CCCC(=O)C(N)CCCC(N)C(=O)O
InChIInChI=1S/C12H21N5O4/c13-9(4-2-5-10(14)12(20)21)11(19)6-1-3-8(18)7-16-17-15/h9-10H,1-7,13-14H2,(H,20,21)
InChIKeyDJPOYVKMOUXVRS-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.51
Rot. Bonds12

About 2,6-diamino-12-azido-7,11-dioxododecanoic acid

2,6-diamino-12-azido-7,11-dioxododecanoic acid (PubChem CID 175304570) has the molecular formula C12H21N5O4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2,6-diamino-12-azido-7,11-dioxododecanoic acid.

Molecular Properties

Compound Name2,6-diamino-12-azido-7,11-dioxododecanoic acid
PubChem CID175304570
Molecular FormulaC12H21N5O4
Molecular Weight299.33 g/mol
Exact Mass299.16
IUPAC Name2,6-diamino-12-azido-7,11-dioxododecanoic acid
SMILES[N-]=[N+]=NCC(=O)CCCC(=O)C(N)CCCC(N)C(=O)O
InChIInChI=1S/C12H21N5O4/c13-9(4-2-5-10(14)12(20)21)11(19)6-1-3-8(18)7-16-17-15/h9-10H,1-7,13-14H2,(H,20,21)
InChIKeyDJPOYVKMOUXVRS-UHFFFAOYSA-N
XLogP0.51
TPSA172.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2,6-diamino-12-azido-7,11-dioxododecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-12-azido-8-oxododecanoic acid
CID 157429021
2-amino-5-[(2-azidoacetyl)amino]pentanoic acid
CID 135352505
2,6-diaminoheptanedioic acid
CID 865
2,6-diamino-13-chloro-7-oxotridecanoic acid
CID 155319740
(2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid
CID 154419020
[(5R)-5-amino-5-carboxy-2-oxopentyl]iminoazanide
CID 163160531
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2S)-2-amino-4-(azidomethylsulfanyl)butanoic acid
CID 122504103
(2S)-2,5-diamino-6-oxohenicosanoic acid
CID 22792812
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
(2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid
CID 141454494
2-amino-7-sulfanylheptanoic acid
CID 56957911

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-12-azido-7,11-dioxododecanoic acid?
The IUPAC name of 2,6-diamino-12-azido-7,11-dioxododecanoic acid (CID 175304570) is 2,6-diamino-12-azido-7,11-dioxododecanoic acid.
What is the SMILES notation for 2,6-diamino-12-azido-7,11-dioxododecanoic acid?
The canonical SMILES for 2,6-diamino-12-azido-7,11-dioxododecanoic acid is [N-]=[N+]=NCC(=O)CCCC(=O)C(N)CCCC(N)C(=O)O.
What is the InChIKey of 2,6-diamino-12-azido-7,11-dioxododecanoic acid?
The InChIKey is DJPOYVKMOUXVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4/c13-9(4-2-5-10(14)12(20)21)11(19)6-1-3-8(18)7-16-17-15/h9-10H,1-7,13-14H2,(H,20,21).
What are the key properties of 2,6-diamino-12-azido-7,11-dioxododecanoic acid?
2,6-diamino-12-azido-7,11-dioxododecanoic acid has a molecular weight of 299.33 g/mol, XLogP of 0.51, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-12-azido-7,11-dioxododecanoic acid is sourced from PubChem (CID 175304570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).