(2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid

C19H13F5NO5P — CID 138491690

IUPAC(2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid
SMILESC[C@H](N[P@](=O)(Oc1c(F)c(F)c(F)c(F)c1F)Oc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C19H13F5NO5P/c1-9(19(26)27)25-31(28,29-12-8-4-6-10-5-2-3-7-11(10)12)30-18-16(23)14(21)13(20)15(22)17(18)24/h2-9H,1H3,(H,25,28)(H,26,27)/t9-,31+/m0/s1
InChIKeyZAHBNISHUFTFTB-UQARLRAFSA-N
MW461.28 g/mol
LogP5.16
Rot. Bonds7

About (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid

(2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid (PubChem CID 138491690) has the molecular formula C19H13F5NO5P and a molecular weight of 461.28 g/mol. Its IUPAC name is (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid
PubChem CID138491690
Molecular FormulaC19H13F5NO5P
Molecular Weight461.28 g/mol
Exact Mass461.05
IUPAC Name(2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid
SMILESC[C@H](N[P@](=O)(Oc1c(F)c(F)c(F)c(F)c1F)Oc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C19H13F5NO5P/c1-9(19(26)27)25-31(28,29-12-8-4-6-10-5-2-3-7-11(10)12)30-18-16(23)14(21)13(20)15(22)17(18)24/h2-9H,1H3,(H,25,28)(H,26,27)/t9-,31+/m0/s1
InChIKeyZAHBNISHUFTFTB-UQARLRAFSA-N
XLogP5.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.28
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid
CID 174844841
(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
CID 175230884
(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
CID 175230879
benzyl (2S)-2-[[naphthalen-1-yloxy(phenoxy)phosphoryl]amino]propanoate
CID 146653962
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
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
(2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid
CID 166746540
benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 146655074
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
3,3-dimethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 166914050
(3S)-3-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]butan-2-one
CID 58369210

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid (CID 138491690) is (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid is C[C@H](N[P@](=O)(Oc1c(F)c(F)c(F)c(F)c1F)Oc1cccc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid?
The InChIKey is ZAHBNISHUFTFTB-UQARLRAFSA-N. The full InChI is InChI=1S/C19H13F5NO5P/c1-9(19(26)27)25-31(28,29-12-8-4-6-10-5-2-3-7-11(10)12)30-18-16(23)14(21)13(20)15(22)17(18)24/h2-9H,1H3,(H,25,28)(H,26,27)/t9-,31+/m0/s1.
What are the key properties of (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid?
(2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid has a molecular weight of 461.28 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid is sourced from PubChem (CID 138491690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).