(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid

C23H22ClN5O7 — CID 46885023

About (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid (PubChem CID 46885023) has the molecular formula C23H22ClN5O7 and a molecular weight of 515.91 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid
• PubChem CID: 46885023
• Molecular Formula: C23H22ClN5O7
• Molecular Weight: 515.91 g/mol
• Exact Mass: 515.12
• IUPAC Name: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid
• SMILES: N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)C(Oc1nn(Cc2cccc(Cl)c2)c2ccccc12)C(=O)O
• InChI: InChI=1S/C17H13ClN2O5.C6H9N3O2/c18-11-5-3-4-10(8-11)9-20-13-7-2-1-6-12(13)15(19-20)25-14(16(21)22)17(23)24;7-5(6(10)11)1-4-2-8-3-9-4/h1-8,14H,9H2,(H,21,22)(H,23,24);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t;5-/m.0/s1
• InChIKey: OGJRJLMHNHFEKR-ZSCHJXSPSA-N
• XLogP: 2.02
• TPSA: 193.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.91
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid?

The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid (CID 46885023) is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid.

What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid?

The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid is N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)C(Oc1nn(Cc2cccc(Cl)c2)c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid?

The InChIKey is OGJRJLMHNHFEKR-ZSCHJXSPSA-N. The full InChI is InChI=1S/C17H13ClN2O5.C6H9N3O2/c18-11-5-3-4-10(8-11)9-20-13-7-2-1-6-12(13)15(19-20)25-14(16(21)22)17(23)24;7-5(6(10)11)1-4-2-8-3-9-4/h1-8,14H,9H2,(H,21,22)(H,23,24);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t;5-/m.0/s1.

What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid?

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid has a molecular weight of 515.91 g/mol, XLogP of 2.02, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid is sourced from PubChem (CID 46885023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).