(2S)-2-acetamido-3-(5-methoxy-1H-indol-3-yl)propanoic acid;acetyl acetate;bis((2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid);methanol;methyl (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoate

C56H70N8O17 — CID 161165299

About (2S)-2-acetamido-3-(5-methoxy-1H-indol-3-yl)propanoic acid;acetyl acetate;bis((2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid);methanol;methyl (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoate

(2S)-2-acetamido-3-(5-methoxy-1H-indol-3-yl)propanoic acid;acetyl acetate;bis((2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid);methanol;methyl (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoate (PubChem CID 161165299) has the molecular formula C56H70N8O17 and a molecular weight of 1127.21 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(5-methoxy-1H-indol-3-yl)propanoic acid;acetyl acetate;bis((2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid);methanol;methyl (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: (2S)-2-acetamido-3-(5-methoxy-1H-indol-3-yl)propanoic acid;acetyl acetate;bis((2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid);methanol;methyl (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoate
• PubChem CID: 161165299
• Molecular Formula: C56H70N8O17
• Molecular Weight: 1127.21 g/mol
• Exact Mass: 1126.49
• IUPAC Name: (2S)-2-acetamido-3-(5-methoxy-1H-indol-3-yl)propanoic acid;acetyl acetate;bis((2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid);methanol;methyl (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoate
• SMILES: CC(=O)OC(C)=O.CO.COC(=O)[C@@H](N)Cc1c[nH]c2ccc(OC)cc12.COc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1.COc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1.COc1ccc2[nH]cc(C[C@H](NC(C)=O)C(=O)O)c2c1
• InChI: InChI=1S/C14H16N2O4.C13H16N2O3.2C12H14N2O3.C4H6O3.CH4O/c1-8(17)16-13(14(18)19)5-9-7-15-12-4-3-10(20-2)6-11(9)12;1-17-9-3-4-12-10(6-9)8(7-15-12)5-11(14)13(16)18-2;2*1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16;1-3(5)7-4(2)6;1-2/h3-4,6-7,13,15H,5H2,1-2H3,(H,16,17)(H,18,19);3-4,6-7,11,15H,5,14H2,1-2H3;2*2-3,5-6,10,14H,4,13H2,1H3,(H,15,16);1-2H3;2H,1H3/t13-;11-;2*10-;;/m0000../s1
• InChIKey: UQLIFTPUBLTBPF-IZCNQATQSA-N
• XLogP: 4.49
• TPSA: 409.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.21
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(5-methoxy-1H-indol-3-yl)propanoic acid;acetyl acetate;bis((2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid);methanol;methyl (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoate?

The IUPAC name of (2S)-2-acetamido-3-(5-methoxy-1H-indol-3-yl)propanoic acid;acetyl acetate;bis((2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid);methanol;methyl (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoate (CID 161165299) is (2S)-2-acetamido-3-(5-methoxy-1H-indol-3-yl)propanoic acid;acetyl acetate;bis((2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid);methanol;methyl (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoate.

What is the SMILES notation for (2S)-2-acetamido-3-(5-methoxy-1H-indol-3-yl)propanoic acid;acetyl acetate;bis((2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid);methanol;methyl (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoate?

The canonical SMILES for (2S)-2-acetamido-3-(5-methoxy-1H-indol-3-yl)propanoic acid;acetyl acetate;bis((2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid);methanol;methyl (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoate is CC(=O)OC(C)=O.CO.COC(=O)[C@@H](N)Cc1c[nH]c2ccc(OC)cc12.COc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1.COc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1.COc1ccc2[nH]cc(C[C@H](NC(C)=O)C(=O)O)c2c1.

What is the InChIKey of (2S)-2-acetamido-3-(5-methoxy-1H-indol-3-yl)propanoic acid;acetyl acetate;bis((2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid);methanol;methyl (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoate?

The InChIKey is UQLIFTPUBLTBPF-IZCNQATQSA-N. The full InChI is InChI=1S/C14H16N2O4.C13H16N2O3.2C12H14N2O3.C4H6O3.CH4O/c1-8(17)16-13(14(18)19)5-9-7-15-12-4-3-10(20-2)6-11(9)12;1-17-9-3-4-12-10(6-9)8(7-15-12)5-11(14)13(16)18-2;2*1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16;1-3(5)7-4(2)6;1-2/h3-4,6-7,13,15H,5H2,1-2H3,(H,16,17)(H,18,19);3-4,6-7,11,15H,5,14H2,1-2H3;2*2-3,5-6,10,14H,4,13H2,1H3,(H,15,16);1-2H3;2H,1H3/t13-;11-;2*10-;;/m0000../s1.

What are the key properties of (2S)-2-acetamido-3-(5-methoxy-1H-indol-3-yl)propanoic acid;acetyl acetate;bis((2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid);methanol;methyl (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoate?

(2S)-2-acetamido-3-(5-methoxy-1H-indol-3-yl)propanoic acid;acetyl acetate;bis((2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid);methanol;methyl (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoate has a molecular weight of 1127.21 g/mol, XLogP of 4.49, 17 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-3-(5-methoxy-1H-indol-3-yl)propanoic acid;acetyl acetate;bis((2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid);methanol;methyl (2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoate is sourced from PubChem (CID 161165299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).