4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol

C33H31NO7 — CID 68984156

About 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol

4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol (PubChem CID 68984156) has the molecular formula C33H31NO7 and a molecular weight of 553.61 g/mol. Its IUPAC name is 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol.

Molecular Properties

• Compound Name: 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
• PubChem CID: 68984156
• Molecular Formula: C33H31NO7
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.21
• IUPAC Name: 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
• SMILES: CN[C@@H](C)[C@@H](O)c1ccccc1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
• InChI: InChI=1S/C23H16O6.C10H15NO/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-8(11-2)10(12)9-6-4-3-5-7-9/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-8,10-12H,1-2H3/t;8-,10+/m.0/s1
• InChIKey: CCOLHPBTQNUMSB-PXRPMCEGSA-N
• XLogP: 5.72
• TPSA: 147.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol?

The IUPAC name of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol (CID 68984156) is 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol.

What is the SMILES notation for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol?

The canonical SMILES for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol is CN[C@@H](C)[C@@H](O)c1ccccc1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.

What is the InChIKey of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol?

The InChIKey is CCOLHPBTQNUMSB-PXRPMCEGSA-N. The full InChI is InChI=1S/C23H16O6.C10H15NO/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-8(11-2)10(12)9-6-4-3-5-7-9/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-8,10-12H,1-2H3/t;8-,10+/m.0/s1.

What are the key properties of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol?

4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol has a molecular weight of 553.61 g/mol, XLogP of 5.72, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol is sourced from PubChem (CID 68984156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).