2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid

C22H26NO8P — CID 71482939

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid
SMILESCC(C)(C)OP(=O)(O)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H26NO8P/c1-22(2,3)31-32(27,28)30-13-19(20(24)25)23-21(26)29-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)(H,27,28)
InChIKeyQIYZFORGQWOAFL-UHFFFAOYSA-N
MW463.42 g/mol
LogP3.91
Rot. Bonds8

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid (PubChem CID 71482939) has the molecular formula C22H26NO8P and a molecular weight of 463.42 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid
PubChem CID71482939
Molecular FormulaC22H26NO8P
Molecular Weight463.42 g/mol
Exact Mass463.14
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid
SMILESCC(C)(C)OP(=O)(O)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H26NO8P/c1-22(2,3)31-32(27,28)30-13-19(20(24)25)23-21(26)29-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)(H,27,28)
InChIKeyQIYZFORGQWOAFL-UHFFFAOYSA-N
XLogP3.91
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phosphonooxypropanoic acid
CID 56845347
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 142490864
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934
(2S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16664841
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid
CID 154928808
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethyl-4-oxohexanoic acid
CID 103819746
(2R,4S)-2-tert-butyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioic acid
CID 95048681
3-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 156691122
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxy-5-methylhexanoic acid
CID 103033871

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid (CID 71482939) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid is CC(C)(C)OP(=O)(O)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid?
The InChIKey is QIYZFORGQWOAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26NO8P/c1-22(2,3)31-32(27,28)30-13-19(20(24)25)23-21(26)29-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid has a molecular weight of 463.42 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 71482939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).