2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

C25H31F5NO5P — CID 167528620

IUPAC2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)NP(=O)(Oc1cccc(C(C)(C)C)c1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H31F5NO5P/c1-7-15(8-2)13-34-24(32)14(3)31-37(33,35-17-11-9-10-16(12-17)25(4,5)6)36-23-21(29)19(27)18(26)20(28)22(23)30/h9-12,14-15H,7-8,13H2,1-6H3,(H,31,33)/t14-,37?/m0/s1
InChIKeyGHYPQBBEVDCPBP-WWRSBIQQSA-N
MW551.49 g/mol
LogP7.20
Rot. Bonds11

About 2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 167528620) has the molecular formula C25H31F5NO5P and a molecular weight of 551.49 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
PubChem CID167528620
Molecular FormulaC25H31F5NO5P
Molecular Weight551.49 g/mol
Exact Mass551.19
IUPAC Name2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)NP(=O)(Oc1cccc(C(C)(C)C)c1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H31F5NO5P/c1-7-15(8-2)13-34-24(32)14(3)31-37(33,35-17-11-9-10-16(12-17)25(4,5)6)36-23-21(29)19(27)18(26)20(28)22(23)30/h9-12,14-15H,7-8,13H2,1-6H3,(H,31,33)/t14-,37?/m0/s1
InChIKeyGHYPQBBEVDCPBP-WWRSBIQQSA-N
XLogP7.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.49
LogP ≤ 57.20
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

2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 167342678
2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate
CID 167342675
2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate
CID 167342716
3,3-dimethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 166914050
methyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 166913911
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate
CID 168841280
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 123297384
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 87400602
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 53476763
hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175224175

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of 2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (CID 167528620) is 2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for 2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for 2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(Oc1cccc(C(C)(C)C)c1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is GHYPQBBEVDCPBP-WWRSBIQQSA-N. The full InChI is InChI=1S/C25H31F5NO5P/c1-7-15(8-2)13-34-24(32)14(3)31-37(33,35-17-11-9-10-16(12-17)25(4,5)6)36-23-21(29)19(27)18(26)20(28)22(23)30/h9-12,14-15H,7-8,13H2,1-6H3,(H,31,33)/t14-,37?/m0/s1.
What are the key properties of 2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 551.49 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 167528620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).