2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid

C25H23N3O7 — CID 87905130

IUPAC2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(Oc3ccc(C(=O)OC(C)=O)cc3)c(OC)c2)cc1
InChIInChI=1S/C25H23N3O7/c1-14(29)34-25(32)16-5-10-19(11-6-16)35-20-12-7-17(13-21(20)33-2)22(24(30)31)28-18-8-3-15(4-9-18)23(26)27/h3-13,22,28H,1-2H3,(H3,26,27)(H,30,31)
InChIKeyCNZHBFFPTAGJAA-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.71
Rot. Bonds9

About 2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid

2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid (PubChem CID 87905130) has the molecular formula C25H23N3O7 and a molecular weight of 477.47 g/mol. Its IUPAC name is 2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid.

Molecular Properties

Compound Name2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
PubChem CID87905130
Molecular FormulaC25H23N3O7
Molecular Weight477.47 g/mol
Exact Mass477.15
IUPAC Name2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(Oc3ccc(C(=O)OC(C)=O)cc3)c(OC)c2)cc1
InChIInChI=1S/C25H23N3O7/c1-14(29)34-25(32)16-5-10-19(11-6-16)35-20-12-7-17(13-21(20)33-2)22(24(30)31)28-18-8-3-15(4-9-18)23(26)27/h3-13,22,28H,1-2H3,(H3,26,27)(H,30,31)
InChIKeyCNZHBFFPTAGJAA-UHFFFAOYSA-N
XLogP3.71
TPSA161.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride
CID 70003228
2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride
CID 68652501
2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
CID 22039485
2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22038752
2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid
CID 22039489
acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
CID 87905123
acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 70282213
2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
CID 22040145
3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid
CID 22039097
[(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate
CID 70281861
acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid
CID 70280861
acetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate
CID 87905147

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid?
The IUPAC name of 2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid (CID 87905130) is 2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid.
What is the SMILES notation for 2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid?
The canonical SMILES for 2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(Oc3ccc(C(=O)OC(C)=O)cc3)c(OC)c2)cc1.
What is the InChIKey of 2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid?
The InChIKey is CNZHBFFPTAGJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O7/c1-14(29)34-25(32)16-5-10-19(11-6-16)35-20-12-7-17(13-21(20)33-2)22(24(30)31)28-18-8-3-15(4-9-18)23(26)27/h3-13,22,28H,1-2H3,(H3,26,27)(H,30,31).
What are the key properties of 2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid?
2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid has a molecular weight of 477.47 g/mol, XLogP of 3.71, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid is sourced from PubChem (CID 87905130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).