(2S)-2-amino-12-azido-8-oxododecanoic acid

C12H22N4O3 — CID 157429021

IUPAC(2S)-2-amino-12-azido-8-oxododecanoic acid
SMILES[N-]=[N+]=NCCCCC(=O)CCCCC[C@H](N)C(=O)O
InChIInChI=1S/C12H22N4O3/c13-11(12(18)19)8-3-1-2-6-10(17)7-4-5-9-15-16-14/h11H,1-9,13H2,(H,18,19)/t11-/m0/s1
InChIKeyBQHPNRGQGFAWTE-NSHDSACASA-N
MW270.33 g/mol
LogP2.40
Rot. Bonds12

About (2S)-2-amino-12-azido-8-oxododecanoic acid

(2S)-2-amino-12-azido-8-oxododecanoic acid (PubChem CID 157429021) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2S)-2-amino-12-azido-8-oxododecanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-12-azido-8-oxododecanoic acid
PubChem CID157429021
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Name(2S)-2-amino-12-azido-8-oxododecanoic acid
SMILES[N-]=[N+]=NCCCCC(=O)CCCCC[C@H](N)C(=O)O
InChIInChI=1S/C12H22N4O3/c13-11(12(18)19)8-3-1-2-6-10(17)7-4-5-9-15-16-14/h11H,1-9,13H2,(H,18,19)/t11-/m0/s1
InChIKeyBQHPNRGQGFAWTE-NSHDSACASA-N
XLogP2.40
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 175304570
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CID 6994849
9-azidononanoic acid
CID 15230549
14-azidotetradecane-2,5-dione
CID 135040428
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2S)-2,7-diamino-7-oxoheptanoic acid
CID 88911267
2-amino-5-[(2-azidoacetyl)amino]pentanoic acid
CID 135352505
(2S)-2,6-diazidohexanoic acid
CID 101430733
9-azidononanoic acid;9-bromononanoic acid
CID 160878363
9-aminononanoic acid;9-azidononanoic acid
CID 159969853
2-amino-7-sulfanylheptanoic acid
CID 56957911
2,10,10-triaminodecanoic acid
CID 141091504

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-12-azido-8-oxododecanoic acid?
The IUPAC name of (2S)-2-amino-12-azido-8-oxododecanoic acid (CID 157429021) is (2S)-2-amino-12-azido-8-oxododecanoic acid.
What is the SMILES notation for (2S)-2-amino-12-azido-8-oxododecanoic acid?
The canonical SMILES for (2S)-2-amino-12-azido-8-oxododecanoic acid is [N-]=[N+]=NCCCCC(=O)CCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-12-azido-8-oxododecanoic acid?
The InChIKey is BQHPNRGQGFAWTE-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N4O3/c13-11(12(18)19)8-3-1-2-6-10(17)7-4-5-9-15-16-14/h11H,1-9,13H2,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-12-azido-8-oxododecanoic acid?
(2S)-2-amino-12-azido-8-oxododecanoic acid has a molecular weight of 270.33 g/mol, XLogP of 2.40, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-12-azido-8-oxododecanoic acid is sourced from PubChem (CID 157429021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).