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

C29H31F5NO5P — CID 171611732

IUPACoctyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate
SMILESCCCCCCCCOC(=O)[C@H](Cc1ccccc1)N[P@@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H31F5NO5P/c1-2-3-4-5-6-13-18-38-29(36)22(19-20-14-9-7-10-15-20)35-41(37,39-21-16-11-8-12-17-21)40-28-26(33)24(31)23(30)25(32)27(28)34/h7-12,14-17,22H,2-6,13,18-19H2,1H3,(H,35,37)/t22-,41+/m0/s1
InChIKeyVLYSBPQDXOANKJ-HFAXUJHNSA-N
MW599.53 g/mol
LogP8.05
Rot. Bonds16

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

octyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 171611732) has the molecular formula C29H31F5NO5P and a molecular weight of 599.53 g/mol. Its IUPAC name is octyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameoctyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate
PubChem CID171611732
Molecular FormulaC29H31F5NO5P
Molecular Weight599.53 g/mol
Exact Mass599.19
IUPAC Nameoctyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate
SMILESCCCCCCCCOC(=O)[C@H](Cc1ccccc1)N[P@@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H31F5NO5P/c1-2-3-4-5-6-13-18-38-29(36)22(19-20-14-9-7-10-15-20)35-41(37,39-21-16-11-8-12-17-21)40-28-26(33)24(31)23(30)25(32)27(28)34/h7-12,14-17,22H,2-6,13,18-19H2,1H3,(H,35,37)/t22-,41+/m0/s1
InChIKeyVLYSBPQDXOANKJ-HFAXUJHNSA-N
XLogP8.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.53
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 147580688
octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741359
tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741409
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741384
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175224175
octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 59129614
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

Frequently Asked Questions

What is the IUPAC name of octyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of octyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 171611732) is octyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for octyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for octyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate is CCCCCCCCOC(=O)[C@H](Cc1ccccc1)N[P@@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of octyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The InChIKey is VLYSBPQDXOANKJ-HFAXUJHNSA-N. The full InChI is InChI=1S/C29H31F5NO5P/c1-2-3-4-5-6-13-18-38-29(36)22(19-20-14-9-7-10-15-20)35-41(37,39-21-16-11-8-12-17-21)40-28-26(33)24(31)23(30)25(32)27(28)34/h7-12,14-17,22H,2-6,13,18-19H2,1H3,(H,35,37)/t22-,41+/m0/s1.
What are the key properties of octyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate?
octyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 599.53 g/mol, XLogP of 8.05, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 171611732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).