3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid

C20H23N3O6 — CID 22039097

IUPAC3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OC)cc(OC)c2CCC(=O)O)cc1
InChIInChI=1S/C20H23N3O6/c1-28-13-9-15(14(7-8-17(24)25)16(10-13)29-2)18(20(26)27)23-12-5-3-11(4-6-12)19(21)22/h3-6,9-10,18,23H,7-8H2,1-2H3,(H3,21,22)(H,24,25)(H,26,27)
InChIKeyGBXPHYWZMYLJLS-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.24
Rot. Bonds10

About 3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid

3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid (PubChem CID 22039097) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid
PubChem CID22039097
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OC)cc(OC)c2CCC(=O)O)cc1
InChIInChI=1S/C20H23N3O6/c1-28-13-9-15(14(7-8-17(24)25)16(10-13)29-2)18(20(26)27)23-12-5-3-11(4-6-12)19(21)22/h3-6,9-10,18,23H,7-8H2,1-2H3,(H3,21,22)(H,24,25)(H,26,27)
InChIKeyGBXPHYWZMYLJLS-UHFFFAOYSA-N
XLogP2.24
TPSA154.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.24
H-Bond Donors ≤ 55
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

2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
CID 22040145
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
CID 22039677
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
CID 22038699
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid
CID 70280861
2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 87905130
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride
CID 22039403
2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22039846
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide
CID 23283482
2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid
CID 22039146
2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
CID 22039485

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid?
The IUPAC name of 3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid (CID 22039097) is 3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OC)cc(OC)c2CCC(=O)O)cc1.
What is the InChIKey of 3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid?
The InChIKey is GBXPHYWZMYLJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-28-13-9-15(14(7-8-17(24)25)16(10-13)29-2)18(20(26)27)23-12-5-3-11(4-6-12)19(21)22/h3-6,9-10,18,23H,7-8H2,1-2H3,(H3,21,22)(H,24,25)(H,26,27).
What are the key properties of 3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid?
3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid has a molecular weight of 401.42 g/mol, XLogP of 2.24, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid is sourced from PubChem (CID 22039097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).