(2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid

C₃₀H₃₄N₂O₅ — CID 151834711

About (2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid (PubChem CID 151834711) has the molecular formula C₃₀H₃₄N₂O₅ and a molecular weight of 502.61 g/mol. Its IUPAC name is (2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid
• PubChem CID: 151834711
• Molecular Formula: C₃₀H₃₄N₂O₅
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.25
• IUPAC Name: (2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid
• SMILES: CC[C@H](C)[C@@H](COc1ccc(-c2cc3ccccc3o2)cc1)Nc1ccc(CNC[C@@H](O)C(=O)O)cc1
• InChI: InChI=1S/C30H34N2O5/c1-3-20(2)26(32-24-12-8-21(9-13-24)17-31-18-27(33)30(34)35)19-36-25-14-10-22(11-15-25)29-16-23-6-4-5-7-28(23)37-29/h4-16,20,26-27,31-33H,3,17-19H2,1-2H3,(H,34,35)/t20-,26+,27+/m0/s1
• InChIKey: SFKIGNPQMIBMDU-MHBGZZOHSA-N
• XLogP: 5.54
• TPSA: 103.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid?

The IUPAC name of (2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid (CID 151834711) is (2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid.

What is the SMILES notation for (2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid?

The canonical SMILES for (2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid is CC[C@H](C)[C@@H](COc1ccc(-c2cc3ccccc3o2)cc1)Nc1ccc(CNC[C@@H](O)C(=O)O)cc1.

What is the InChIKey of (2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid?

The InChIKey is SFKIGNPQMIBMDU-MHBGZZOHSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-3-20(2)26(32-24-12-8-21(9-13-24)17-31-18-27(33)30(34)35)19-36-25-14-10-22(11-15-25)29-16-23-6-4-5-7-28(23)37-29/h4-16,20,26-27,31-33H,3,17-19H2,1-2H3,(H,34,35)/t20-,26+,27+/m0/s1.

What are the key properties of (2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid?

(2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid has a molecular weight of 502.61 g/mol, XLogP of 5.54, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 151834711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151834711 — identifiers, structure, computed properties (public domain)

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