3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid

C23H28NO8P — CID 87693964

IUPAC3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
SMILESCCOP(=O)(COCC(C(=O)O)N(C(=O)OC)C1c2ccccc2-c2ccccc21)OCC
InChIInChI=1S/C23H28NO8P/c1-4-31-33(28,32-5-2)15-30-14-20(22(25)26)24(23(27)29-3)21-18-12-8-6-10-16(18)17-11-7-9-13-19(17)21/h6-13,20-21H,4-5,14-15H2,1-3H3,(H,25,26)
InChIKeyVQZPGBPPOJBBQU-UHFFFAOYSA-N
MW477.45 g/mol
LogP4.52
Rot. Bonds11

About 3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid

3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid (PubChem CID 87693964) has the molecular formula C23H28NO8P and a molecular weight of 477.45 g/mol. Its IUPAC name is 3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
PubChem CID87693964
Molecular FormulaC23H28NO8P
Molecular Weight477.45 g/mol
Exact Mass477.16
IUPAC Name3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
SMILESCCOP(=O)(COCC(C(=O)O)N(C(=O)OC)C1c2ccccc2-c2ccccc21)OCC
InChIInChI=1S/C23H28NO8P/c1-4-31-33(28,32-5-2)15-30-14-20(22(25)26)24(23(27)29-3)21-18-12-8-6-10-16(18)17-11-7-9-13-19(17)21/h6-13,20-21H,4-5,14-15H2,1-3H3,(H,25,26)
InChIKeyVQZPGBPPOJBBQU-UHFFFAOYSA-N
XLogP4.52
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]butanoic acid
CID 70076002
(2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 69014238
(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]non-8-enoic acid
CID 138544790
(2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
CID 68886027
2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 76853877
3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid
CID 53394977
(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-naphthalen-2-ylacetic acid
CID 99909243
(2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid
CID 99909238
6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid
CID 68958422
(3S)-5-(N-benzhydrylanilino)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-oxopentanoic acid
CID 44593788
methyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate
CID 87088133
3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid
CID 69135813

Frequently Asked Questions

What is the IUPAC name of 3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid?
The IUPAC name of 3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid (CID 87693964) is 3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid is CCOP(=O)(COCC(C(=O)O)N(C(=O)OC)C1c2ccccc2-c2ccccc21)OCC.
What is the InChIKey of 3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid?
The InChIKey is VQZPGBPPOJBBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28NO8P/c1-4-31-33(28,32-5-2)15-30-14-20(22(25)26)24(23(27)29-3)21-18-12-8-6-10-16(18)17-11-7-9-13-19(17)21/h6-13,20-21H,4-5,14-15H2,1-3H3,(H,25,26).
What are the key properties of 3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid?
3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid has a molecular weight of 477.45 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 87693964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).