(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid

C29H32N2O7 — CID 146366237

About (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid

(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid (PubChem CID 146366237) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid
• PubChem CID: 146366237
• Molecular Formula: C29H32N2O7
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.22
• IUPAC Name: (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid
• SMILES: CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3O)C(=O)O)cc2)C(OC)C1
• InChI: InChI=1S/C29H32N2O7/c1-4-38-16-18-14-23(36-2)25(24(15-18)37-3)19-11-9-17(10-12-19)13-22(29(34)35)31-28(33)26-27(32)20-7-5-6-8-21(20)30-26/h5-12,14,22,24,30,32H,4,13,15-16H2,1-3H3,(H,31,33)(H,34,35)/t22-,24?/m0/s1
• InChIKey: BNNCJTRRBPFHDO-OWJIYDKWSA-N
• XLogP: 4.04
• TPSA: 130.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid (CID 146366237) is (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid is CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3O)C(=O)O)cc2)C(OC)C1.

What is the InChIKey of (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid?

The InChIKey is BNNCJTRRBPFHDO-OWJIYDKWSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-4-38-16-18-14-23(36-2)25(24(15-18)37-3)19-11-9-17(10-12-19)13-22(29(34)35)31-28(33)26-27(32)20-7-5-6-8-21(20)30-26/h5-12,14,22,24,30,32H,4,13,15-16H2,1-3H3,(H,31,33)(H,34,35)/t22-,24?/m0/s1.

What are the key properties of (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid?

(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid has a molecular weight of 520.58 g/mol, XLogP of 4.04, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 146366237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).