(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid

C22H31N3O7 — CID 175971285

About (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid (PubChem CID 175971285) has the molecular formula C22H31N3O7 and a molecular weight of 449.50 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 175971285
• Molecular Formula: C22H31N3O7
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.22
• IUPAC Name: (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C22H31N3O7/c1-13(18(27)24-16(20(29)30)12-14-7-9-15(26)10-8-14)23-19(28)17-6-5-11-25(17)21(31)32-22(2,3)4/h7-10,13,16-17,26H,5-6,11-12H2,1-4H3,(H,23,28)(H,24,27)(H,29,30)/t13-,16-,17-/m0/s1
• InChIKey: XVTMZZYRYRLYKH-JQFCIGGWSA-N
• XLogP: 1.41
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid (CID 175971285) is (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is XVTMZZYRYRLYKH-JQFCIGGWSA-N. The full InChI is InChI=1S/C22H31N3O7/c1-13(18(27)24-16(20(29)30)12-14-7-9-15(26)10-8-14)23-19(28)17-6-5-11-25(17)21(31)32-22(2,3)4/h7-10,13,16-17,26H,5-6,11-12H2,1-4H3,(H,23,28)(H,24,27)(H,29,30)/t13-,16-,17-/m0/s1.

What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid?

(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 449.50 g/mol, XLogP of 1.41, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 175971285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).