3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid

C19H23N5O6 — CID 67934444

About 3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid

3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid (PubChem CID 67934444) has the molecular formula C19H23N5O6 and a molecular weight of 417.42 g/mol. Its IUPAC name is 3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid
• PubChem CID: 67934444
• Molecular Formula: C19H23N5O6
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.16
• IUPAC Name: 3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid
• SMILES: COC(C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
• InChI: InChI=1S/C19H23N5O6/c1-30-15(19(28)29)18(27)24-14(7-11-5-3-2-4-6-11)17(26)23-13(16(20)25)8-12-9-21-10-22-12/h2-6,9-10,13-15H,7-8H2,1H3,(H2,20,25)(H,21,22)(H,23,26)(H,24,27)(H,28,29)/t13-,14-,15?/m0/s1
• InChIKey: RNRKBDYKXGHSJN-ZYOSVBKOSA-N
• XLogP: -1.25
• TPSA: 176.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid?

The IUPAC name of 3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid (CID 67934444) is 3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid is COC(C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O.

What is the InChIKey of 3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid?

The InChIKey is RNRKBDYKXGHSJN-ZYOSVBKOSA-N. The full InChI is InChI=1S/C19H23N5O6/c1-30-15(19(28)29)18(27)24-14(7-11-5-3-2-4-6-11)17(26)23-13(16(20)25)8-12-9-21-10-22-12/h2-6,9-10,13-15H,7-8H2,1H3,(H2,20,25)(H,21,22)(H,23,26)(H,24,27)(H,28,29)/t13-,14-,15?/m0/s1.

What are the key properties of 3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid?

3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid has a molecular weight of 417.42 g/mol, XLogP of -1.25, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 67934444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).