2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid

C35H59NO6 — CID 140718102

About 2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid

2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid (PubChem CID 140718102) has the molecular formula C35H59NO6 and a molecular weight of 589.86 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid
• PubChem CID: 140718102
• Molecular Formula: C35H59NO6
• Molecular Weight: 589.86 g/mol
• Exact Mass: 589.43
• IUPAC Name: 2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid
• SMILES: Cc1c(C)c2c(c(C)c1OCCN(CC(=O)O)CC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
• InChI: InChI=1S/C35H59NO6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-18-35(8)19-17-30-29(7)33(27(5)28(6)34(30)42-35)41-21-20-36(22-31(37)38)23-32(39)40/h24-26H,9-23H2,1-8H3,(H,37,38)(H,39,40)/t25-,26-,35-/m1/s1
• InChIKey: ODVVCVRDQLSGIZ-AZAGJHQNSA-N
• XLogP: 7.98
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.86
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid?

The IUPAC name of 2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid (CID 140718102) is 2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid?

The canonical SMILES for 2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid is Cc1c(C)c2c(c(C)c1OCCN(CC(=O)O)CC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.

What is the InChIKey of 2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid?

The InChIKey is ODVVCVRDQLSGIZ-AZAGJHQNSA-N. The full InChI is InChI=1S/C35H59NO6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-18-35(8)19-17-30-29(7)33(27(5)28(6)34(30)42-35)41-21-20-36(22-31(37)38)23-32(39)40/h24-26H,9-23H2,1-8H3,(H,37,38)(H,39,40)/t25-,26-,35-/m1/s1.

What are the key properties of 2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid?

2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid has a molecular weight of 589.86 g/mol, XLogP of 7.98, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid is sourced from PubChem (CID 140718102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).