2-[[5'-[bis(carboxymethyl)amino]-3',6'-dihydroxy-4-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(carboxymethyl)amino]acetic acid

C29H24N2O13 — CID 21107435

About 2-[[5'-[bis(carboxymethyl)amino]-3',6'-dihydroxy-4-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(carboxymethyl)amino]acetic acid

2-[[5'-[bis(carboxymethyl)amino]-3',6'-dihydroxy-4-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(carboxymethyl)amino]acetic acid (PubChem CID 21107435) has the molecular formula C29H24N2O13 and a molecular weight of 608.51 g/mol. Its IUPAC name is 2-[[5'-[bis(carboxymethyl)amino]-3',6'-dihydroxy-4-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[5'-[bis(carboxymethyl)amino]-3',6'-dihydroxy-4-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(carboxymethyl)amino]acetic acid
• PubChem CID: 21107435
• Molecular Formula: C29H24N2O13
• Molecular Weight: 608.51 g/mol
• Exact Mass: 608.13
• IUPAC Name: 2-[[5'-[bis(carboxymethyl)amino]-3',6'-dihydroxy-4-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(carboxymethyl)amino]acetic acid
• SMILES: Cc1cccc2c1C(=O)OC21c2ccc(O)c(N(CC(=O)O)CC(=O)O)c2Oc2c1ccc(O)c2N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C29H24N2O13/c1-13-3-2-4-14-23(13)28(42)44-29(14)15-5-7-17(32)24(30(9-19(34)35)10-20(36)37)26(15)43-27-16(29)6-8-18(33)25(27)31(11-21(38)39)12-22(40)41/h2-8,32-33H,9-12H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)
• InChIKey: UISGYOJUTBKDLJ-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 231.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.51
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[5'-[bis(carboxymethyl)amino]-3',6'-dihydroxy-4-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[5'-[bis(carboxymethyl)amino]-3',6'-dihydroxy-4-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(carboxymethyl)amino]acetic acid (CID 21107435) is 2-[[5'-[bis(carboxymethyl)amino]-3',6'-dihydroxy-4-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[[5'-[bis(carboxymethyl)amino]-3',6'-dihydroxy-4-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[[5'-[bis(carboxymethyl)amino]-3',6'-dihydroxy-4-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(carboxymethyl)amino]acetic acid is Cc1cccc2c1C(=O)OC21c2ccc(O)c(N(CC(=O)O)CC(=O)O)c2Oc2c1ccc(O)c2N(CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[[5'-[bis(carboxymethyl)amino]-3',6'-dihydroxy-4-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(carboxymethyl)amino]acetic acid?

The InChIKey is UISGYOJUTBKDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O13/c1-13-3-2-4-14-23(13)28(42)44-29(14)15-5-7-17(32)24(30(9-19(34)35)10-20(36)37)26(15)43-27-16(29)6-8-18(33)25(27)31(11-21(38)39)12-22(40)41/h2-8,32-33H,9-12H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41).

What are the key properties of 2-[[5'-[bis(carboxymethyl)amino]-3',6'-dihydroxy-4-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(carboxymethyl)amino]acetic acid?

2-[[5'-[bis(carboxymethyl)amino]-3',6'-dihydroxy-4-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(carboxymethyl)amino]acetic acid has a molecular weight of 608.51 g/mol, XLogP of 1.93, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5'-[bis(carboxymethyl)amino]-3',6'-dihydroxy-4-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 21107435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).