(2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C23H28NO7PS — CID 59776551

IUPAC(2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCOP(=O)(CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCC
InChIInChI=1S/C23H28NO7PS/c1-3-30-32(28,31-4-2)15-33-14-21(22(25)26)24-23(27)29-13-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,3-4,13-15H2,1-2H3,(H,24,27)(H,25,26)/t21-/m0/s1
InChIKeyLVXGSRNOSKEQQL-NRFANRHFSA-N
MW493.52 g/mol
LogP4.94
Rot. Bonds12

About (2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 59776551) has the molecular formula C23H28NO7PS and a molecular weight of 493.52 g/mol. Its IUPAC name is (2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID59776551
Molecular FormulaC23H28NO7PS
Molecular Weight493.52 g/mol
Exact Mass493.13
IUPAC Name(2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCOP(=O)(CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCC
InChIInChI=1S/C23H28NO7PS/c1-3-30-32(28,31-4-2)15-33-14-21(22(25)26)24-23(27)29-13-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,3-4,13-15H2,1-2H3,(H,24,27)(H,25,26)/t21-/m0/s1
InChIKeyLVXGSRNOSKEQQL-NRFANRHFSA-N
XLogP4.94
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2756113
(2S,4R)-4-diethoxyphosphoryl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorobutanoic acid
CID 102245092
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid
CID 103666746
3-(cyanomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666994
(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid
CID 123134018
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phosphonooxypropanoic acid
CID 56845347
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 45139540
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid
CID 118145911

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 59776551) is (2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCOP(=O)(CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCC.
What is the InChIKey of (2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is LVXGSRNOSKEQQL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28NO7PS/c1-3-30-32(28,31-4-2)15-33-14-21(22(25)26)24-23(27)29-13-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,3-4,13-15H2,1-2H3,(H,24,27)(H,25,26)/t21-/m0/s1.
What are the key properties of (2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 493.52 g/mol, XLogP of 4.94, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 59776551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).