acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid

C34H37N5O7 — CID 70280187

About acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid

acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid (PubChem CID 70280187) has the molecular formula C34H37N5O7 and a molecular weight of 627.70 g/mol. Its IUPAC name is acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid
• PubChem CID: 70280187
• Molecular Formula: C34H37N5O7
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.27
• IUPAC Name: acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(N[C@H](C(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)O)c2ccc(OCc3ccccc3)c(OC)c2)cc1
• InChI: InChI=1S/C32H33N5O5.C2H4O2/c1-41-28-18-23(11-16-27(28)42-19-21-5-3-2-4-6-21)29(36-25-14-9-22(10-15-25)30(34)35)31(38)37-26(32(39)40)17-20-7-12-24(33)13-8-20;1-2(3)4/h2-16,18,26,29,36H,17,19,33H2,1H3,(H3,34,35)(H,37,38)(H,39,40);1H3,(H,3,4)/t26-,29-;/m0./s1
• InChIKey: CTZWPLDAEASPOE-IMMIMJPRSA-N
• XLogP: 4.20
• TPSA: 210.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid?

The IUPAC name of acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid (CID 70280187) is acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid.

What is the SMILES notation for acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid?

The canonical SMILES for acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid is CC(=O)O.[H]/N=C(\N)c1ccc(N[C@H](C(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)O)c2ccc(OCc3ccccc3)c(OC)c2)cc1.

What is the InChIKey of acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid?

The InChIKey is CTZWPLDAEASPOE-IMMIMJPRSA-N. The full InChI is InChI=1S/C32H33N5O5.C2H4O2/c1-41-28-18-23(11-16-27(28)42-19-21-5-3-2-4-6-21)29(36-25-14-9-22(10-15-25)30(34)35)31(38)37-26(32(39)40)17-20-7-12-24(33)13-8-20;1-2(3)4/h2-16,18,26,29,36H,17,19,33H2,1H3,(H3,34,35)(H,37,38)(H,39,40);1H3,(H,3,4)/t26-,29-;/m0./s1.

What are the key properties of acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid?

acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid has a molecular weight of 627.70 g/mol, XLogP of 4.20, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 70280187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).