3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid

C27H25NO7 — CID 56971426

IUPAC3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccc(COC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C27H25NO7/c29-25(30)13-14-33-19-11-9-18(10-12-19)16-34-26(31)15-28-27(32)35-17-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-12,24H,13-17H2,(H,28,32)(H,29,30)
InChIKeyWWMUULLYECHIJT-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.12
Rot. Bonds10

About 3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid

3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid (PubChem CID 56971426) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is 3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid
PubChem CID56971426
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Name3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccc(COC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C27H25NO7/c29-25(30)13-14-33-19-11-9-18(10-12-19)16-34-26(31)15-28-27(32)35-17-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-12,24H,13-17H2,(H,28,32)(H,29,30)
InChIKeyWWMUULLYECHIJT-UHFFFAOYSA-N
XLogP4.12
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid with MolForge

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Related Compounds

benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid
CID 155903997
[4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 51341738
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 118448290
4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid
CID 70264065
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413
2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetic acid;hydrochloride
CID 18356260
(4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 54084529
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-methylamino]acetic acid
CID 73291902
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid (CID 56971426) is 3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid is O=C(O)CCOc1ccc(COC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid?
The InChIKey is WWMUULLYECHIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO7/c29-25(30)13-14-33-19-11-9-18(10-12-19)16-34-26(31)15-28-27(32)35-17-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-12,24H,13-17H2,(H,28,32)(H,29,30).
What are the key properties of 3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid?
3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid has a molecular weight of 475.50 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid is sourced from PubChem (CID 56971426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).