5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid

C19H19N3O7 — CID 143092789

IUPAC5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid
SMILES[H]/N=C(\N)c1ccc(OCC(=O)CNc2ccc(OCC(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C19H19N3O7/c20-18(21)11-1-4-14(5-2-11)28-9-13(23)8-22-12-3-6-16(29-10-17(24)25)15(7-12)19(26)27/h1-7,22H,8-10H2,(H3,20,21)(H,24,25)(H,26,27)
InChIKeyUDOPQAPPMGZNOQ-UHFFFAOYSA-N
MW401.38 g/mol
LogP1.19
Rot. Bonds11

About 5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid

5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid (PubChem CID 143092789) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is 5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid.

Molecular Properties

Compound Name5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid
PubChem CID143092789
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid
SMILES[H]/N=C(\N)c1ccc(OCC(=O)CNc2ccc(OCC(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C19H19N3O7/c20-18(21)11-1-4-14(5-2-11)28-9-13(23)8-22-12-3-6-16(29-10-17(24)25)15(7-12)19(26)27/h1-7,22H,8-10H2,(H3,20,21)(H,24,25)(H,26,27)
InChIKeyUDOPQAPPMGZNOQ-UHFFFAOYSA-N
XLogP1.19
TPSA172.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[2-(4-carbamimidoylphenoxy)acetyl]amino]-2-(2-methoxy-2-oxoethoxy)benzoate
CID 139659426
2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetic acid
CID 10405908
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
CID 22038699
2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
CID 54024250
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
CID 161142921
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
CID 22039677
(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate
CID 70050016
5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid
CID 18318137
2-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 22380942
2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid
CID 10090365
2-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 70007002
2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid
CID 70006278

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid?
The IUPAC name of 5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid (CID 143092789) is 5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid.
What is the SMILES notation for 5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid?
The canonical SMILES for 5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid is [H]/N=C(\N)c1ccc(OCC(=O)CNc2ccc(OCC(=O)O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid?
The InChIKey is UDOPQAPPMGZNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7/c20-18(21)11-1-4-14(5-2-11)28-9-13(23)8-22-12-3-6-16(29-10-17(24)25)15(7-12)19(26)27/h1-7,22H,8-10H2,(H3,20,21)(H,24,25)(H,26,27).
What are the key properties of 5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid?
5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid has a molecular weight of 401.38 g/mol, XLogP of 1.19, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid is sourced from PubChem (CID 143092789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).