2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid

C18H17N3O5 — CID 10405908

IUPAC2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C18H17N3O5/c19-17(20)12-1-3-13(4-2-12)18(25)21-9-15(22)11-5-7-14(8-6-11)26-10-16(23)24/h1-8H,9-10H2,(H3,19,20)(H,21,25)(H,23,24)
InChIKeyGJJGPCGAVMIAOG-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.05
Rot. Bonds8

About 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid

2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid (PubChem CID 10405908) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid
PubChem CID10405908
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C18H17N3O5/c19-17(20)12-1-3-13(4-2-12)18(25)21-9-15(22)11-5-7-14(8-6-11)26-10-16(23)24/h1-8H,9-10H2,(H3,19,20)(H,21,25)(H,23,24)
InChIKeyGJJGPCGAVMIAOG-UHFFFAOYSA-N
XLogP1.05
TPSA142.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate
CID 10361733
2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
CID 54024250
(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate
CID 70050016
2-[4-(2-aminoacetyl)phenoxy]acetic acid
CID 14536945
5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid
CID 143092789
4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid
CID 11465154
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid
CID 10090365
4-carbamimidoyl-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 20641922
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
CID 161142921
6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride
CID 67131778
2-[4-[(5-carbamimidoylfuro[2,3-b]pyridine-2-carbonyl)amino]phenoxy]acetic acid
CID 10360756

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid (CID 10405908) is 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NCC(=O)c2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid?
The InChIKey is GJJGPCGAVMIAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c19-17(20)12-1-3-13(4-2-12)18(25)21-9-15(22)11-5-7-14(8-6-11)26-10-16(23)24/h1-8H,9-10H2,(H3,19,20)(H,21,25)(H,23,24).
What are the key properties of 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid?
2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid has a molecular weight of 355.35 g/mol, XLogP of 1.05, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid is sourced from PubChem (CID 10405908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).