2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid

C17H19N3O4 — CID 22039846

IUPAC2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CO)cc(CO)c2)cc1
InChIInChI=1S/C17H19N3O4/c18-16(19)12-1-3-14(4-2-12)20-15(17(23)24)13-6-10(8-21)5-11(7-13)9-22/h1-7,15,20-22H,8-9H2,(H3,18,19)(H,23,24)
InChIKeyDBKKGDVHTJBOAU-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.19
Rot. Bonds7

About 2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid

2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid (PubChem CID 22039846) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid.

Molecular Properties

Compound Name2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
PubChem CID22039846
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CO)cc(CO)c2)cc1
InChIInChI=1S/C17H19N3O4/c18-16(19)12-1-3-14(4-2-12)20-15(17(23)24)13-6-10(8-21)5-11(7-13)9-22/h1-7,15,20-22H,8-9H2,(H3,18,19)(H,23,24)
InChIKeyDBKKGDVHTJBOAU-UHFFFAOYSA-N
XLogP1.19
TPSA139.66 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.36
LogP ≤ 51.19
H-Bond Donors ≤ 56
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

2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride
CID 18407835
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
CID 22040145
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 22040088
2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid
CID 22039489
2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride
CID 68652501
2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride
CID 22039748
2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
CID 22039485
2-(4-carbamimidoylanilino)-2-[3-(2-cyclohexylethoxy)-5-ethoxyphenyl]acetic acid
CID 22039576
(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
CID 57312993
2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid
CID 22038814

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid?
The IUPAC name of 2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid (CID 22039846) is 2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid.
What is the SMILES notation for 2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid?
The canonical SMILES for 2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CO)cc(CO)c2)cc1.
What is the InChIKey of 2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid?
The InChIKey is DBKKGDVHTJBOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c18-16(19)12-1-3-14(4-2-12)20-15(17(23)24)13-6-10(8-21)5-11(7-13)9-22/h1-7,15,20-22H,8-9H2,(H3,18,19)(H,23,24).
What are the key properties of 2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid?
2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid has a molecular weight of 329.36 g/mol, XLogP of 1.19, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid is sourced from PubChem (CID 22039846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).