2-[9H-fluoren-9-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid

C27H27NO7 — CID 56777269

IUPAC2-[9H-fluoren-9-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid
SMILESCOc1cc(OC)c(CN(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1
InChIInChI=1S/C27H27NO7/c1-32-17-12-24(33-2)22(25(13-17)34-3)14-28(15-26(29)30)27(31)35-16-23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23/h4-13,23H,14-16H2,1-3H3,(H,29,30)
InChIKeyQRIVZMBKOCDKBU-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.55
Rot. Bonds9

About 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid

2-[9H-fluoren-9-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid (PubChem CID 56777269) has the molecular formula C27H27NO7 and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[9H-fluoren-9-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid
PubChem CID56777269
Molecular FormulaC27H27NO7
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Name2-[9H-fluoren-9-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid
SMILESCOc1cc(OC)c(CN(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1
InChIInChI=1S/C27H27NO7/c1-32-17-12-24(33-2)22(25(13-17)34-3)14-28(15-26(29)30)27(31)35-16-23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23/h4-13,23H,14-16H2,1-3H3,(H,29,30)
InChIKeyQRIVZMBKOCDKBU-UHFFFAOYSA-N
XLogP4.55
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid (CID 56777269) is 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid is COc1cc(OC)c(CN(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1.
What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid?
The InChIKey is QRIVZMBKOCDKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO7/c1-32-17-12-24(33-2)22(25(13-17)34-3)14-28(15-26(29)30)27(31)35-16-23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23/h4-13,23H,14-16H2,1-3H3,(H,29,30).
What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid?
2-[9H-fluoren-9-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid has a molecular weight of 477.51 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 56777269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).