2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid

C27H26N2O6 — CID 122686223

IUPAC2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid
SMILESO=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)NCOC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H26N2O6/c30-25(29-17-35-24(26(31)32)14-18-8-2-1-3-9-18)15-28-27(33)34-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,33)(H,29,30)(H,31,32)
InChIKeyGIXAREXXLDCREW-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.31
Rot. Bonds10

About 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid

2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid (PubChem CID 122686223) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid
PubChem CID122686223
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid
SMILESO=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)NCOC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H26N2O6/c30-25(29-17-35-24(26(31)32)14-18-8-2-1-3-9-18)15-28-27(33)34-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,33)(H,29,30)(H,31,32)
InChIKeyGIXAREXXLDCREW-UHFFFAOYSA-N
XLogP3.31
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoate
CID 176639188
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 162640819
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate
CID 169224942
2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid
CID 175108731
butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]butanoate
CID 176639180
2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 142536946
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
2-[[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]methoxy]acetic acid
CID 172594576
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 165482688
3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid
CID 175534304
1-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylic acid
CID 156900329

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid?
The IUPAC name of 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid (CID 122686223) is 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid is O=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)NCOC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid?
The InChIKey is GIXAREXXLDCREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c30-25(29-17-35-24(26(31)32)14-18-8-2-1-3-9-18)15-28-27(33)34-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,33)(H,29,30)(H,31,32).
What are the key properties of 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid?
2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid has a molecular weight of 474.51 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 122686223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).