(2R)-2-hydroxy-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid

C18H17F5NO6P — CID 175724925

IUPAC(2R)-2-hydroxy-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N([C@](C)(O)C(=O)O)[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H17F5NO6P/c1-9(2)24(18(3,27)17(25)26)31(28,29-10-7-5-4-6-8-10)30-16-14(22)12(20)11(19)13(21)15(16)23/h4-9,27H,1-3H3,(H,25,26)/t18-,31+/m1/s1
InChIKeyRVNGIAFEOMIIPL-OKXSDPAFSA-N
MW469.30 g/mol
LogP4.45
Rot. Bonds8

About (2R)-2-hydroxy-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid

(2R)-2-hydroxy-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid (PubChem CID 175724925) has the molecular formula C18H17F5NO6P and a molecular weight of 469.30 g/mol. Its IUPAC name is (2R)-2-hydroxy-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-hydroxy-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid
PubChem CID175724925
Molecular FormulaC18H17F5NO6P
Molecular Weight469.30 g/mol
Exact Mass469.07
IUPAC Name(2R)-2-hydroxy-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N([C@](C)(O)C(=O)O)[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H17F5NO6P/c1-9(2)24(18(3,27)17(25)26)31(28,29-10-7-5-4-6-8-10)30-16-14(22)12(20)11(19)13(21)15(16)23/h4-9,27H,1-3H3,(H,25,26)/t18-,31+/m1/s1
InChIKeyRVNGIAFEOMIIPL-OKXSDPAFSA-N
XLogP4.45
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.30
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2R)-2-hydroxy-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 163830572
methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate
CID 122485284
(2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid
CID 166746540
3,3-dimethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 166914050
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 53476763
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 87400602
(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
CID 175230879
(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
CID 175230884
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
methyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 166913911
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate
CID 129121078

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid?
The IUPAC name of (2R)-2-hydroxy-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid (CID 175724925) is (2R)-2-hydroxy-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for (2R)-2-hydroxy-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for (2R)-2-hydroxy-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid is CC(C)N([C@](C)(O)C(=O)O)[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2R)-2-hydroxy-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid?
The InChIKey is RVNGIAFEOMIIPL-OKXSDPAFSA-N. The full InChI is InChI=1S/C18H17F5NO6P/c1-9(2)24(18(3,27)17(25)26)31(28,29-10-7-5-4-6-8-10)30-16-14(22)12(20)11(19)13(21)15(16)23/h4-9,27H,1-3H3,(H,25,26)/t18-,31+/m1/s1.
What are the key properties of (2R)-2-hydroxy-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid?
(2R)-2-hydroxy-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid has a molecular weight of 469.30 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 175724925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).