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

C32H36F5N2O6P — CID 175712938

IUPACtert-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
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C32H36F5N2O6P/c1-31(2,3)43-29(40)21(17-19-13-9-7-10-14-19)38-46(42,45-28-26(36)24(34)23(33)25(35)27(28)37)39-22(30(41)44-32(4,5)6)18-20-15-11-8-12-16-20/h7-16,21-22H,17-18H2,1-6H3,(H2,38,39,42)/t21-,22-/m0/s1
InChIKeyWSSFQUOYRXZSGU-VXKWHMMOSA-N
MW670.61 g/mol
LogP6.95
Rot. Bonds12

About 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

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 (PubChem CID 175712938) has the molecular formula C32H36F5N2O6P and a molecular weight of 670.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175712938
Molecular FormulaC32H36F5N2O6P
Molecular Weight670.61 g/mol
Exact Mass670.22
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C32H36F5N2O6P/c1-31(2,3)43-29(40)21(17-19-13-9-7-10-14-19)38-46(42,45-28-26(36)24(34)23(33)25(35)27(28)37)39-22(30(41)44-32(4,5)6)18-20-15-11-8-12-16-20/h7-16,21-22H,17-18H2,1-6H3,(H2,38,39,42)/t21-,22-/m0/s1
InChIKeyWSSFQUOYRXZSGU-VXKWHMMOSA-N
XLogP6.95
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.61
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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CID 159183112
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
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CID 10687240
octyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 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?
The InChIKey is WSSFQUOYRXZSGU-VXKWHMMOSA-N. The full InChI is InChI=1S/C32H36F5N2O6P/c1-31(2,3)43-29(40)21(17-19-13-9-7-10-14-19)38-46(42,45-28-26(36)24(34)23(33)25(35)27(28)37)39-22(30(41)44-32(4,5)6)18-20-15-11-8-12-16-20/h7-16,21-22H,17-18H2,1-6H3,(H2,38,39,42)/t21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 670.61 g/mol, XLogP of 6.95, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175712938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).