(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propanoic acid

C26H33N4O11P — CID 71373701

About (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propanoic acid (PubChem CID 71373701) has the molecular formula C26H33N4O11P and a molecular weight of 608.54 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propanoic acid
• PubChem CID: 71373701
• Molecular Formula: C26H33N4O11P
• Molecular Weight: 608.54 g/mol
• Exact Mass: 608.19
• IUPAC Name: (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propanoic acid
• SMILES: O=C(O)[C@H](CO)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C26H33N4O11P/c31-14-22(26(36)37)30-25(35)21(13-16-5-9-18(10-6-16)41-42(38,39)40)29-24(34)20(12-15-3-7-17(32)8-4-15)28-23(33)19-2-1-11-27-19/h3-10,19-22,27,31-32H,1-2,11-14H2,(H,28,33)(H,29,34)(H,30,35)(H,36,37)(H2,38,39,40)/t19-,20-,21-,22-/m0/s1
• InChIKey: FOMWIUOQQLOSED-CMOCDZPBSA-N
• XLogP: -1.07
• TPSA: 243.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.54
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propanoic acid (CID 71373701) is (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propanoic acid is O=C(O)[C@H](CO)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1.

What is the InChIKey of (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propanoic acid?

The InChIKey is FOMWIUOQQLOSED-CMOCDZPBSA-N. The full InChI is InChI=1S/C26H33N4O11P/c31-14-22(26(36)37)30-25(35)21(13-16-5-9-18(10-6-16)41-42(38,39)40)29-24(34)20(12-15-3-7-17(32)8-4-15)28-23(33)19-2-1-11-27-19/h3-10,19-22,27,31-32H,1-2,11-14H2,(H,28,33)(H,29,34)(H,30,35)(H,36,37)(H2,38,39,40)/t19-,20-,21-,22-/m0/s1.

What are the key properties of (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propanoic acid?

(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propanoic acid has a molecular weight of 608.54 g/mol, XLogP of -1.07, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 71373701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).