1-hydroxy-3-(4-hydroxyphenyl)-3-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid

C22H27N3O9S — CID 90019938

About 1-hydroxy-3-(4-hydroxyphenyl)-3-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid

1-hydroxy-3-(4-hydroxyphenyl)-3-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid (PubChem CID 90019938) has the molecular formula C22H27N3O9S and a molecular weight of 509.54 g/mol. Its IUPAC name is 1-hydroxy-3-(4-hydroxyphenyl)-3-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1-hydroxy-3-(4-hydroxyphenyl)-3-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid
• PubChem CID: 90019938
• Molecular Formula: C22H27N3O9S
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.15
• IUPAC Name: 1-hydroxy-3-(4-hydroxyphenyl)-3-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid
• SMILES: C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NC(CC(O)S(=O)(=O)O)c1ccc(O)cc1
• InChI: InChI=1S/C22H27N3O9S/c1-14(24-19(27)12-23-22(30)34-13-15-5-3-2-4-6-15)21(29)25-18(11-20(28)35(31,32)33)16-7-9-17(26)10-8-16/h2-10,14,18,20,26,28H,11-13H2,1H3,(H,23,30)(H,24,27)(H,25,29)(H,31,32,33)/t14-,18?,20?/m0/s1
• InChIKey: ZSRFWEPDEXSMIK-KLOIUYPJSA-N
• XLogP: 0.58
• TPSA: 191.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-(4-hydroxyphenyl)-3-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid?

The IUPAC name of 1-hydroxy-3-(4-hydroxyphenyl)-3-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid (CID 90019938) is 1-hydroxy-3-(4-hydroxyphenyl)-3-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid.

What is the SMILES notation for 1-hydroxy-3-(4-hydroxyphenyl)-3-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid?

The canonical SMILES for 1-hydroxy-3-(4-hydroxyphenyl)-3-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid is C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NC(CC(O)S(=O)(=O)O)c1ccc(O)cc1.

What is the InChIKey of 1-hydroxy-3-(4-hydroxyphenyl)-3-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid?

The InChIKey is ZSRFWEPDEXSMIK-KLOIUYPJSA-N. The full InChI is InChI=1S/C22H27N3O9S/c1-14(24-19(27)12-23-22(30)34-13-15-5-3-2-4-6-15)21(29)25-18(11-20(28)35(31,32)33)16-7-9-17(26)10-8-16/h2-10,14,18,20,26,28H,11-13H2,1H3,(H,23,30)(H,24,27)(H,25,29)(H,31,32,33)/t14-,18?,20?/m0/s1.

What are the key properties of 1-hydroxy-3-(4-hydroxyphenyl)-3-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid?

1-hydroxy-3-(4-hydroxyphenyl)-3-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid has a molecular weight of 509.54 g/mol, XLogP of 0.58, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-3-(4-hydroxyphenyl)-3-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 90019938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).