2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid

C16H22N4O4 — CID 101093773

IUPAC2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid
SMILES[N-]=[N+]=NCCCCCCC(=O)NC(OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N4O4/c17-20-18-11-7-2-1-6-10-14(21)19-15(16(22)23)24-12-13-8-4-3-5-9-13/h3-5,8-9,15H,1-2,6-7,10-12H2,(H,19,21)(H,22,23)
InChIKeyJFASREMHXUTZNS-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.99
Rot. Bonds12

About 2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid

2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid (PubChem CID 101093773) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid.

Molecular Properties

Compound Name2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid
PubChem CID101093773
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid
SMILES[N-]=[N+]=NCCCCCCC(=O)NC(OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N4O4/c17-20-18-11-7-2-1-6-10-14(21)19-15(16(22)23)24-12-13-8-4-3-5-9-13/h3-5,8-9,15H,1-2,6-7,10-12H2,(H,19,21)(H,22,23)
InChIKeyJFASREMHXUTZNS-UHFFFAOYSA-N
XLogP2.99
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.99
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

12-azido-N-benzyldodecanamide
CID 19611794
6-azido-N-propan-2-ylhexanamide
CID 151413918
N-(4-azidobutyl)-4-phenylbutanamide
CID 114182194
methyl 2-(7-azidoheptanoylamino)-2-[(1S)-1-naphthalen-2-ylethoxy]acetate
CID 86753934
6-azido-N-(4-phenoxyphenyl)hexanamide
CID 42612296
7-azido-N-(4-phenoxyphenyl)heptanamide
CID 44817914
9-azido-N-(4-phenoxyphenyl)nonanamide
CID 44817916
3-azido-2-phenylmethoxypropanal
CID 130004617
methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
CID 86629022
benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3,3-dimethylbutylamino)-6-oxohexyl]carbamate
CID 10842756
9-azido-N-(2-phenoxyphenyl)nonanamide
CID 44817919
(2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid
CID 157294780

Frequently Asked Questions

What is the IUPAC name of 2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid?
The IUPAC name of 2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid (CID 101093773) is 2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid.
What is the SMILES notation for 2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid?
The canonical SMILES for 2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid is [N-]=[N+]=NCCCCCCC(=O)NC(OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid?
The InChIKey is JFASREMHXUTZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c17-20-18-11-7-2-1-6-10-14(21)19-15(16(22)23)24-12-13-8-4-3-5-9-13/h3-5,8-9,15H,1-2,6-7,10-12H2,(H,19,21)(H,22,23).
What are the key properties of 2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid?
2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid has a molecular weight of 334.38 g/mol, XLogP of 2.99, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid is sourced from PubChem (CID 101093773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).