(2S,4R)-4-diethoxyphosphoryl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorobutanoic acid

C23H27FNO7P — CID 102245092

IUPAC(2S,4R)-4-diethoxyphosphoryl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorobutanoic acid
SMILESCCOP(=O)(OCC)[C@@H](F)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H27FNO7P/c1-3-31-33(29,32-4-2)21(24)13-20(22(26)27)25-23(28)30-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-21H,3-4,13-14H2,1-2H3,(H,25,28)(H,26,27)/t20-,21+/m0/s1
InChIKeyOHHGLABELVKAGU-LEWJYISDSA-N
MW479.44 g/mol
LogP4.93
Rot. Bonds11

About (2S,4R)-4-diethoxyphosphoryl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorobutanoic acid

(2S,4R)-4-diethoxyphosphoryl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorobutanoic acid (PubChem CID 102245092) has the molecular formula C23H27FNO7P and a molecular weight of 479.44 g/mol. Its IUPAC name is (2S,4R)-4-diethoxyphosphoryl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorobutanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-diethoxyphosphoryl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorobutanoic acid
PubChem CID102245092
Molecular FormulaC23H27FNO7P
Molecular Weight479.44 g/mol
Exact Mass479.15
IUPAC Name(2S,4R)-4-diethoxyphosphoryl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorobutanoic acid
SMILESCCOP(=O)(OCC)[C@@H](F)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H27FNO7P/c1-3-31-33(29,32-4-2)21(24)13-20(22(26)27)25-23(28)30-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-21H,3-4,13-14H2,1-2H3,(H,25,28)(H,26,27)/t20-,21+/m0/s1
InChIKeyOHHGLABELVKAGU-LEWJYISDSA-N
XLogP4.93
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 59776551
(2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2756113
(2S,4S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dimethylhexanoic acid
CID 10714874
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
CID 26985911
(2S)-5-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 171702819
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phosphonooxypropanoic acid
CID 56845347
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
(2R,4S)-2-tert-butyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioic acid
CID 95048681
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 122240312
(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 18397404
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-diethoxyphosphoryl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorobutanoic acid?
The IUPAC name of (2S,4R)-4-diethoxyphosphoryl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorobutanoic acid (CID 102245092) is (2S,4R)-4-diethoxyphosphoryl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorobutanoic acid.
What is the SMILES notation for (2S,4R)-4-diethoxyphosphoryl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorobutanoic acid?
The canonical SMILES for (2S,4R)-4-diethoxyphosphoryl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorobutanoic acid is CCOP(=O)(OCC)[C@@H](F)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S,4R)-4-diethoxyphosphoryl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorobutanoic acid?
The InChIKey is OHHGLABELVKAGU-LEWJYISDSA-N. The full InChI is InChI=1S/C23H27FNO7P/c1-3-31-33(29,32-4-2)21(24)13-20(22(26)27)25-23(28)30-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-21H,3-4,13-14H2,1-2H3,(H,25,28)(H,26,27)/t20-,21+/m0/s1.
What are the key properties of (2S,4R)-4-diethoxyphosphoryl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorobutanoic acid?
(2S,4R)-4-diethoxyphosphoryl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorobutanoic acid has a molecular weight of 479.44 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-diethoxyphosphoryl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorobutanoic acid is sourced from PubChem (CID 102245092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).