propan-2-yl (2S)-2-[[[4-(1-methylcyclopropyl)phenoxy]-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

C22H23F5NO5P — CID 139474395

IUPACpropan-2-yl (2S)-2-[[[4-(1-methylcyclopropyl)phenoxy]-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccc(C2(C)CC2)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H23F5NO5P/c1-11(2)31-21(29)12(3)28-34(30,32-14-7-5-13(6-8-14)22(4)9-10-22)33-20-18(26)16(24)15(23)17(25)19(20)27/h5-8,11-12H,9-10H2,1-4H3,(H,28,30)/t12-,34?/m0/s1
InChIKeyHBBOUDJYHULYOP-GZVXZICHSA-N
MW507.39 g/mol
LogP5.93
Rot. Bonds9

About propan-2-yl (2S)-2-[[[4-(1-methylcyclopropyl)phenoxy]-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[4-(1-methylcyclopropyl)phenoxy]-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 139474395) has the molecular formula C22H23F5NO5P and a molecular weight of 507.39 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[4-(1-methylcyclopropyl)phenoxy]-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[4-(1-methylcyclopropyl)phenoxy]-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
PubChem CID139474395
Molecular FormulaC22H23F5NO5P
Molecular Weight507.39 g/mol
Exact Mass507.12
IUPAC Namepropan-2-yl (2S)-2-[[[4-(1-methylcyclopropyl)phenoxy]-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccc(C2(C)CC2)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H23F5NO5P/c1-11(2)31-21(29)12(3)28-34(30,32-14-7-5-13(6-8-14)22(4)9-10-22)33-20-18(26)16(24)15(23)17(25)19(20)27/h5-8,11-12H,9-10H2,1-4H3,(H,28,30)/t12-,34?/m0/s1
InChIKeyHBBOUDJYHULYOP-GZVXZICHSA-N
XLogP5.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.39
LogP ≤ 55.93
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[4-(1-methylcyclopropyl)phenoxy]-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[4-(1-methylcyclopropyl)phenoxy]-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (CID 139474395) is propan-2-yl (2S)-2-[[[4-(1-methylcyclopropyl)phenoxy]-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[4-(1-methylcyclopropyl)phenoxy]-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[4-(1-methylcyclopropyl)phenoxy]-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccc(C2(C)CC2)cc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of propan-2-yl (2S)-2-[[[4-(1-methylcyclopropyl)phenoxy]-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is HBBOUDJYHULYOP-GZVXZICHSA-N. The full InChI is InChI=1S/C22H23F5NO5P/c1-11(2)31-21(29)12(3)28-34(30,32-14-7-5-13(6-8-14)22(4)9-10-22)33-20-18(26)16(24)15(23)17(25)19(20)27/h5-8,11-12H,9-10H2,1-4H3,(H,28,30)/t12-,34?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[4-(1-methylcyclopropyl)phenoxy]-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[4-(1-methylcyclopropyl)phenoxy]-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 507.39 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[4-(1-methylcyclopropyl)phenoxy]-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 139474395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).