2,6-diamino-13-chloro-7-oxotridecanoic acid

C13H25ClN2O3 — CID 155319740

IUPAC2,6-diamino-13-chloro-7-oxotridecanoic acid
SMILESNC(CCCC(N)C(=O)CCCCCCCl)C(=O)O
InChIInChI=1S/C13H25ClN2O3/c14-9-4-2-1-3-8-12(17)10(15)6-5-7-11(16)13(18)19/h10-11H,1-9,15-16H2,(H,18,19)
InChIKeyYIIFEEBGLPXLIZ-UHFFFAOYSA-N
MW292.81 g/mol
LogP1.65
Rot. Bonds12

About 2,6-diamino-13-chloro-7-oxotridecanoic acid

2,6-diamino-13-chloro-7-oxotridecanoic acid (PubChem CID 155319740) has the molecular formula C13H25ClN2O3 and a molecular weight of 292.81 g/mol. Its IUPAC name is 2,6-diamino-13-chloro-7-oxotridecanoic acid.

Molecular Properties

Compound Name2,6-diamino-13-chloro-7-oxotridecanoic acid
PubChem CID155319740
Molecular FormulaC13H25ClN2O3
Molecular Weight292.81 g/mol
Exact Mass292.16
IUPAC Name2,6-diamino-13-chloro-7-oxotridecanoic acid
SMILESNC(CCCC(N)C(=O)CCCCCCCl)C(=O)O
InChIInChI=1S/C13H25ClN2O3/c14-9-4-2-1-3-8-12(17)10(15)6-5-7-11(16)13(18)19/h10-11H,1-9,15-16H2,(H,18,19)
InChIKeyYIIFEEBGLPXLIZ-UHFFFAOYSA-N
XLogP1.65
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-chlorohexanoic acid
CID 14059993
(2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid
CID 154419020
(2S)-2,5-diamino-6-oxohenicosanoic acid
CID 22792812
2,6-diaminoheptanedioic acid
CID 865
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
(4S)-4-amino-5-oxohenicosanedioic acid
CID 90040978
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695
(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113694
(2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid
CID 58195957
(2S)-2,7-diamino-7-oxoheptanoic acid
CID 88911267
(2S)-2-amino-4-chlorobutanoic acid;hydrochloride
CID 87716016

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-13-chloro-7-oxotridecanoic acid?
The IUPAC name of 2,6-diamino-13-chloro-7-oxotridecanoic acid (CID 155319740) is 2,6-diamino-13-chloro-7-oxotridecanoic acid.
What is the SMILES notation for 2,6-diamino-13-chloro-7-oxotridecanoic acid?
The canonical SMILES for 2,6-diamino-13-chloro-7-oxotridecanoic acid is NC(CCCC(N)C(=O)CCCCCCCl)C(=O)O.
What is the InChIKey of 2,6-diamino-13-chloro-7-oxotridecanoic acid?
The InChIKey is YIIFEEBGLPXLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN2O3/c14-9-4-2-1-3-8-12(17)10(15)6-5-7-11(16)13(18)19/h10-11H,1-9,15-16H2,(H,18,19).
What are the key properties of 2,6-diamino-13-chloro-7-oxotridecanoic acid?
2,6-diamino-13-chloro-7-oxotridecanoic acid has a molecular weight of 292.81 g/mol, XLogP of 1.65, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-13-chloro-7-oxotridecanoic acid is sourced from PubChem (CID 155319740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).