2-[4-[2-[(5-carbamimidoylpyridine-2-carbonyl)amino]acetyl]phenoxy]acetic acid

C17H16N4O5 — CID 11725797

IUPAC2-[4-[2-[(5-carbamimidoylpyridine-2-carbonyl)amino]acetyl]phenoxy]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)c2ccc(OCC(=O)O)cc2)nc1
InChIInChI=1S/C17H16N4O5/c18-16(19)11-3-6-13(20-7-11)17(25)21-8-14(22)10-1-4-12(5-2-10)26-9-15(23)24/h1-7H,8-9H2,(H3,18,19)(H,21,25)(H,23,24)
InChIKeyDWGVEFOBPBTNLP-UHFFFAOYSA-N
MW356.34 g/mol
LogP0.44
Rot. Bonds8

About 2-[4-[2-[(5-carbamimidoylpyridine-2-carbonyl)amino]acetyl]phenoxy]acetic acid

2-[4-[2-[(5-carbamimidoylpyridine-2-carbonyl)amino]acetyl]phenoxy]acetic acid (PubChem CID 11725797) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is 2-[4-[2-[(5-carbamimidoylpyridine-2-carbonyl)amino]acetyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(5-carbamimidoylpyridine-2-carbonyl)amino]acetyl]phenoxy]acetic acid
PubChem CID11725797
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Name2-[4-[2-[(5-carbamimidoylpyridine-2-carbonyl)amino]acetyl]phenoxy]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)c2ccc(OCC(=O)O)cc2)nc1
InChIInChI=1S/C17H16N4O5/c18-16(19)11-3-6-13(20-7-11)17(25)21-8-14(22)10-1-4-12(5-2-10)26-9-15(23)24/h1-7H,8-9H2,(H3,18,19)(H,21,25)(H,23,24)
InChIKeyDWGVEFOBPBTNLP-UHFFFAOYSA-N
XLogP0.44
TPSA155.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 2352168
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CID 2112149
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CID 2363580
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CID 2595155
CID 2595155
CID 2985370
CID 2985370
CID 2988566
CID 2988566
CID 2989437
CID 2989437
CID 2990967
CID 2990967
CID 2991309
CID 2991309
CID 2992308
CID 2992308
CID 6456985
CID 6456985
CID 15945090
CID 15945090

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-carbamimidoylpyridine-2-carbonyl)amino]acetyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(5-carbamimidoylpyridine-2-carbonyl)amino]acetyl]phenoxy]acetic acid (CID 11725797) is 2-[4-[2-[(5-carbamimidoylpyridine-2-carbonyl)amino]acetyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(5-carbamimidoylpyridine-2-carbonyl)amino]acetyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(5-carbamimidoylpyridine-2-carbonyl)amino]acetyl]phenoxy]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NCC(=O)c2ccc(OCC(=O)O)cc2)nc1.
What is the InChIKey of 2-[4-[2-[(5-carbamimidoylpyridine-2-carbonyl)amino]acetyl]phenoxy]acetic acid?
The InChIKey is DWGVEFOBPBTNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c18-16(19)11-3-6-13(20-7-11)17(25)21-8-14(22)10-1-4-12(5-2-10)26-9-15(23)24/h1-7H,8-9H2,(H3,18,19)(H,21,25)(H,23,24).
What are the key properties of 2-[4-[2-[(5-carbamimidoylpyridine-2-carbonyl)amino]acetyl]phenoxy]acetic acid?
2-[4-[2-[(5-carbamimidoylpyridine-2-carbonyl)amino]acetyl]phenoxy]acetic acid has a molecular weight of 356.34 g/mol, XLogP of 0.44, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5-carbamimidoylpyridine-2-carbonyl)amino]acetyl]phenoxy]acetic acid is sourced from PubChem (CID 11725797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).