(2S)-2-azidoheptanoic acid

C7H13N3O2 — CID 122577491

IUPAC(2S)-2-azidoheptanoic acid
SMILESCCCCC[C@H](N=[N+]=[N-])C(=O)O
InChIInChI=1S/C7H13N3O2/c1-2-3-4-5-6(7(11)12)9-10-8/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyBPFGQJWSEBIYNB-LURJTMIESA-N
MW171.20 g/mol
LogP2.33
Rot. Bonds6

About (2S)-2-azidoheptanoic acid

(2S)-2-azidoheptanoic acid (PubChem CID 122577491) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is (2S)-2-azidoheptanoic acid.

Molecular Properties

Compound Name(2S)-2-azidoheptanoic acid
PubChem CID122577491
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name(2S)-2-azidoheptanoic acid
SMILESCCCCC[C@H](N=[N+]=[N-])C(=O)O
InChIInChI=1S/C7H13N3O2/c1-2-3-4-5-6(7(11)12)9-10-8/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyBPFGQJWSEBIYNB-LURJTMIESA-N
XLogP2.33
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-diazidohexanoic acid
CID 101430733
(2R)-2-azido-6-bromohexanoic acid
CID 11064392
(2S)-2-azido-7-bromoheptanoic acid
CID 11010362
2-azido-7-ethoxy-7-oxoheptanoic acid
CID 139368374
methyl 2-azidohexanoate
CID 22742063
2-azido-3-hydroxypropanoic acid
CID 54415353
(2S)-3-amino-2-azidopropanoic acid
CID 11579126
(2R)-2-azido-4-diethoxyphosphorylbutanoic acid
CID 101406077
(2S,3R)-3-azido-2-butylheptanoic acid
CID 164670285
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
6,7-diazidododecane
CID 122603304
2,3-di(icosyl)butanedioic acid
CID 140519407

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azidoheptanoic acid?
The IUPAC name of (2S)-2-azidoheptanoic acid (CID 122577491) is (2S)-2-azidoheptanoic acid.
What is the SMILES notation for (2S)-2-azidoheptanoic acid?
The canonical SMILES for (2S)-2-azidoheptanoic acid is CCCCC[C@H](N=[N+]=[N-])C(=O)O.
What is the InChIKey of (2S)-2-azidoheptanoic acid?
The InChIKey is BPFGQJWSEBIYNB-LURJTMIESA-N. The full InChI is InChI=1S/C7H13N3O2/c1-2-3-4-5-6(7(11)12)9-10-8/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-2-azidoheptanoic acid?
(2S)-2-azidoheptanoic acid has a molecular weight of 171.20 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azidoheptanoic acid is sourced from PubChem (CID 122577491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).