(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate

C20H28N4O6 — CID 11902970

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate (PubChem CID 11902970) has the molecular formula C20H28N4O6 and a molecular weight of 420.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
• PubChem CID: 11902970
• Molecular Formula: C20H28N4O6
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.20
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
• SMILES: C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)[O-]
• InChI: InChI=1S/C20H28N4O6/c1-11(21)19(28)24-9-3-4-16(24)18(27)23-15(17(26)22-12(2)20(29)30)10-13-5-7-14(25)8-6-13/h5-8,11-12,15-16,25H,3-4,9-10,21H2,1-2H3,(H,22,26)(H,23,27)(H,29,30)/t11-,12-,15-,16-/m0/s1
• InChIKey: QGNVACHSSUTVGQ-APYUEPQZSA-N
• XLogP: -2.70
• TPSA: 166.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate (CID 11902970) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate is C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)[O-].

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate?

The InChIKey is QGNVACHSSUTVGQ-APYUEPQZSA-N. The full InChI is InChI=1S/C20H28N4O6/c1-11(21)19(28)24-9-3-4-16(24)18(27)23-15(17(26)22-12(2)20(29)30)10-13-5-7-14(25)8-6-13/h5-8,11-12,15-16,25H,3-4,9-10,21H2,1-2H3,(H,22,26)(H,23,27)(H,29,30)/t11-,12-,15-,16-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate?

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate has a molecular weight of 420.47 g/mol, XLogP of -2.70, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate is sourced from PubChem (CID 11902970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).