(2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-6-propylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid

C₂₈H₃₉N₃O₆ — CID 155989492

About (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-6-propylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-6-propylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 155989492) has the molecular formula C₂₈H₃₉N₃O₆ and a molecular weight of 513.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-6-propylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-6-propylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 155989492
• Molecular Formula: C₂₈H₃₉N₃O₆
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.28
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-6-propylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CCCc1cccc(OC[C@H](N)CC(C)C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C28H39N3O6/c1-4-9-20-12-8-13-24(37-17-21(29)14-18(2)3)25(20)27(34)30-22(15-19-10-6-5-7-11-19)26(33)31-23(16-32)28(35)36/h5-8,10-13,18,21-23,32H,4,9,14-17,29H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t21-,22+,23+/m1/s1
• InChIKey: DZBQCSJTWVVMQL-VJBWXMMDSA-N
• XLogP: 2.29
• TPSA: 150.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-6-propylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-6-propylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid (CID 155989492) is (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-6-propylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-6-propylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-6-propylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid is CCCc1cccc(OC[C@H](N)CC(C)C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-6-propylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is DZBQCSJTWVVMQL-VJBWXMMDSA-N. The full InChI is InChI=1S/C28H39N3O6/c1-4-9-20-12-8-13-24(37-17-21(29)14-18(2)3)25(20)27(34)30-22(15-19-10-6-5-7-11-19)26(33)31-23(16-32)28(35)36/h5-8,10-13,18,21-23,32H,4,9,14-17,29H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/t21-,22+,23+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-6-propylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-6-propylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 513.64 g/mol, XLogP of 2.29, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-6-propylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 155989492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155989492 — identifiers, structure, computed properties (public domain)

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