2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid

C13H16N4O3 — CID 150421848

IUPAC2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)CCCCC(N)C(=O)O)cc1
InChIInChI=1S/C13H16N4O3/c14-11(13(19)20)3-1-2-4-12(18)9-5-7-10(8-6-9)16-17-15/h5-8,11H,1-4,14H2,(H,19,20)
InChIKeyHHYLSJIIZBOWJY-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.78
Rot. Bonds8

About 2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid

2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid (PubChem CID 150421848) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid.

Molecular Properties

Compound Name2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid
PubChem CID150421848
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)CCCCC(N)C(=O)O)cc1
InChIInChI=1S/C13H16N4O3/c14-11(13(19)20)3-1-2-4-12(18)9-5-7-10(8-6-9)16-17-15/h5-8,11H,1-4,14H2,(H,19,20)
InChIKeyHHYLSJIIZBOWJY-UHFFFAOYSA-N
XLogP2.78
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.78
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

(2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride
CID 145168958
(2R)-2-amino-6-oxo-6-phenylhexanoic acid
CID 106702793
(2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid
CID 106702640
(2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 122605093
(2S)-2-amino-12-azido-8-oxododecanoic acid
CID 157429021
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
1-(4-azidophenyl)-2-phenylethane-1,2-dione
CID 89499580
2-(4-azidophenyl)-2-oxoacetic acid
CID 86766295
N-[4-(4-azidophenyl)-4-oxobutyl]acetamide;tetratetracontahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126,128,130,132,134,136,138,140,142-henheptacontayne
CID 167612587
(2S)-2,7-diamino-7-oxoheptanoic acid
CID 88911267
2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990
(2R)-2-amino-5-(4-methoxyphenyl)-5-oxopentanoic acid
CID 134819868

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid?
The IUPAC name of 2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid (CID 150421848) is 2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid.
What is the SMILES notation for 2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid?
The canonical SMILES for 2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid is [N-]=[N+]=Nc1ccc(C(=O)CCCCC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid?
The InChIKey is HHYLSJIIZBOWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c14-11(13(19)20)3-1-2-4-12(18)9-5-7-10(8-6-9)16-17-15/h5-8,11H,1-4,14H2,(H,19,20).
What are the key properties of 2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid?
2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid has a molecular weight of 276.30 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid is sourced from PubChem (CID 150421848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).