(2S)-2-[[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C22H22N2O4 — CID 99775861

About (2S)-2-[[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 99775861) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 99775861
• Molecular Formula: C22H22N2O4
• Molecular Weight: 378.43 g/mol
• Exact Mass: 378.16
• IUPAC Name: (2S)-2-[[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: Cc1cc2c(cc1C)O[C@H](C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)C2
• InChI: InChI=1S/C22H22N2O4/c1-12-7-14-10-20(28-19(14)8-13(12)2)21(25)24-18(22(26)27)9-15-11-23-17-6-4-3-5-16(15)17/h3-8,11,18,20,23H,9-10H2,1-2H3,(H,24,25)(H,26,27)/t18-,20-/m0/s1
• InChIKey: XBPXMDYPJVIXSF-ICSRJNTNSA-N
• XLogP: 2.90
• TPSA: 91.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.43
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 99775861) is (2S)-2-[[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is Cc1cc2c(cc1C)O[C@H](C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)C2.

What is the InChIKey of (2S)-2-[[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is XBPXMDYPJVIXSF-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-12-7-14-10-20(28-19(14)8-13(12)2)21(25)24-18(22(26)27)9-15-11-23-17-6-4-3-5-16(15)17/h3-8,11,18,20,23H,9-10H2,1-2H3,(H,24,25)(H,26,27)/t18-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 99775861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).