pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate

C26H25F5NO5P — CID 147580688

IUPACpentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate
SMILESCCC(CC)OC(=O)[C@H](Cc1ccccc1)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H25F5NO5P/c1-3-17(4-2)35-26(33)19(15-16-11-7-5-8-12-16)32-38(34,36-18-13-9-6-10-14-18)37-25-23(30)21(28)20(27)22(29)24(25)31/h5-14,17,19H,3-4,15H2,1-2H3,(H,32,34)/t19-,38-/m0/s1
InChIKeyFWIZWMSNNXNMKZ-YELMDFBASA-N
MW557.45 g/mol
LogP6.88
Rot. Bonds12

About pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate

pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 147580688) has the molecular formula C26H25F5NO5P and a molecular weight of 557.45 g/mol. Its IUPAC name is pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate
PubChem CID147580688
Molecular FormulaC26H25F5NO5P
Molecular Weight557.45 g/mol
Exact Mass557.14
IUPAC Namepentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate
SMILESCCC(CC)OC(=O)[C@H](Cc1ccccc1)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H25F5NO5P/c1-3-17(4-2)35-26(33)19(15-16-11-7-5-8-12-16)32-38(34,36-18-13-9-6-10-14-18)37-25-23(30)21(28)20(27)22(29)24(25)31/h5-14,17,19H,3-4,15H2,1-2H3,(H,32,34)/t19-,38-/m0/s1
InChIKeyFWIZWMSNNXNMKZ-YELMDFBASA-N
XLogP6.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.45
LogP ≤ 56.88
H-Bond Donors ≤ 51
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

octyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 171611732
hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175224175
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]amino]propanoate
CID 53476763
tert-butyl (2S)-2-[[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 175712938
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
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
(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
propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 130377334
ethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 169219377

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 147580688) is pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate is CCC(CC)OC(=O)[C@H](Cc1ccccc1)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The InChIKey is FWIZWMSNNXNMKZ-YELMDFBASA-N. The full InChI is InChI=1S/C26H25F5NO5P/c1-3-17(4-2)35-26(33)19(15-16-11-7-5-8-12-16)32-38(34,36-18-13-9-6-10-14-18)37-25-23(30)21(28)20(27)22(29)24(25)31/h5-14,17,19H,3-4,15H2,1-2H3,(H,32,34)/t19-,38-/m0/s1.
What are the key properties of pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate?
pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 557.45 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 147580688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).