acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid

C27H30N4O7 — CID 70280861

About acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid

acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid (PubChem CID 70280861) has the molecular formula C27H30N4O7 and a molecular weight of 522.56 g/mol. Its IUPAC name is acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid
• PubChem CID: 70280861
• Molecular Formula: C27H30N4O7
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.21
• IUPAC Name: acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(N[C@H](C(=O)N[C@H](C(=O)O)c2ccccc2)c2cc(OC)cc(OC)c2)cc1
• InChI: InChI=1S/C25H26N4O5.C2H4O2/c1-33-19-12-17(13-20(14-19)34-2)21(28-18-10-8-16(9-11-18)23(26)27)24(30)29-22(25(31)32)15-6-4-3-5-7-15;1-2(3)4/h3-14,21-22,28H,1-2H3,(H3,26,27)(H,29,30)(H,31,32);1H3,(H,3,4)/t21-,22-;/m0./s1
• InChIKey: LZZLCVIKWYUJCM-VROPFNGYSA-N
• XLogP: 3.17
• TPSA: 184.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid?

The IUPAC name of acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid (CID 70280861) is acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid.

What is the SMILES notation for acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid?

The canonical SMILES for acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid is CC(=O)O.[H]/N=C(\N)c1ccc(N[C@H](C(=O)N[C@H](C(=O)O)c2ccccc2)c2cc(OC)cc(OC)c2)cc1.

What is the InChIKey of acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid?

The InChIKey is LZZLCVIKWYUJCM-VROPFNGYSA-N. The full InChI is InChI=1S/C25H26N4O5.C2H4O2/c1-33-19-12-17(13-20(14-19)34-2)21(28-18-10-8-16(9-11-18)23(26)27)24(30)29-22(25(31)32)15-6-4-3-5-7-15;1-2(3)4/h3-14,21-22,28H,1-2H3,(H3,26,27)(H,29,30)(H,31,32);1H3,(H,3,4)/t21-,22-;/m0./s1.

What are the key properties of acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid?

acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid has a molecular weight of 522.56 g/mol, XLogP of 3.17, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 70280861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).