(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid

C25H27N3O5 — CID 57068252

IUPAC(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)O)c2cc(OCC)cc(OCCOc3ccccc3)c2)cc1
InChIInChI=1S/C25H27N3O5/c1-2-31-21-14-18(15-22(16-21)33-13-12-32-20-6-4-3-5-7-20)23(25(29)30)28-19-10-8-17(9-11-19)24(26)27/h3-11,14-16,23,28H,2,12-13H2,1H3,(H3,26,27)(H,29,30)/t23-/m1/s1
InChIKeyCKXKRXWVUJGRHP-HSZRJFAPSA-N
MW449.51 g/mol
LogP4.06
Rot. Bonds12

About (2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid

(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid (PubChem CID 57068252) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
PubChem CID57068252
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)O)c2cc(OCC)cc(OCCOc3ccccc3)c2)cc1
InChIInChI=1S/C25H27N3O5/c1-2-31-21-14-18(15-22(16-21)33-13-12-32-20-6-4-3-5-7-20)23(25(29)30)28-19-10-8-17(9-11-19)24(26)27/h3-11,14-16,23,28H,2,12-13H2,1H3,(H3,26,27)(H,29,30)/t23-/m1/s1
InChIKeyCKXKRXWVUJGRHP-HSZRJFAPSA-N
XLogP4.06
TPSA126.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
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-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 22040088
2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
CID 22040145
2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22039846
acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid
CID 70280861
2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
CID 22039423
[(4-carbamimidoylanilino)-(3,5-diethoxyphenyl)methyl]-phenylmethoxyphosphinic acid
CID 25016103
2-(4-carbamimidoylanilino)-2-[3-[1-(2-fluorophenyl)butan-2-yloxy]-5-propylphenyl]acetic acid
CID 142650014
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide
CID 23283482
(2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride
CID 70280303

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid?
The IUPAC name of (2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid (CID 57068252) is (2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid.
What is the SMILES notation for (2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid?
The canonical SMILES for (2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid is [H]/N=C(\N)c1ccc(N[C@@H](C(=O)O)c2cc(OCC)cc(OCCOc3ccccc3)c2)cc1.
What is the InChIKey of (2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid?
The InChIKey is CKXKRXWVUJGRHP-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-2-31-21-14-18(15-22(16-21)33-13-12-32-20-6-4-3-5-7-20)23(25(29)30)28-19-10-8-17(9-11-19)24(26)27/h3-11,14-16,23,28H,2,12-13H2,1H3,(H3,26,27)(H,29,30)/t23-/m1/s1.
What are the key properties of (2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid?
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid has a molecular weight of 449.51 g/mol, XLogP of 4.06, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid is sourced from PubChem (CID 57068252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).