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

C21H23F5NO5P — CID 175224175

IUPAChexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCCCC(CC)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H23F5NO5P/c1-4-9-13(5-2)30-21(28)12(3)27-33(29,31-14-10-7-6-8-11-14)32-20-18(25)16(23)15(22)17(24)19(20)26/h6-8,10-13H,4-5,9H2,1-3H3,(H,27,29)/t12-,13?,33?/m0/s1
InChIKeyINIPKDBVMKULCN-IDCOMKOZSA-N
MW495.38 g/mol
LogP6.05
Rot. Bonds11

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

hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate (PubChem CID 175224175) has the molecular formula C21H23F5NO5P and a molecular weight of 495.38 g/mol. Its IUPAC name is hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namehexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
PubChem CID175224175
Molecular FormulaC21H23F5NO5P
Molecular Weight495.38 g/mol
Exact Mass495.12
IUPAC Namehexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCCCC(CC)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H23F5NO5P/c1-4-9-13(5-2)30-21(28)12(3)27-33(29,31-14-10-7-6-8-11-14)32-20-18(25)16(23)15(22)17(24)19(20)26/h6-8,10-13H,4-5,9H2,1-3H3,(H,27,29)/t12-,13?,33?/m0/s1
InChIKeyINIPKDBVMKULCN-IDCOMKOZSA-N
XLogP6.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.38
LogP ≤ 56.05
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'}

Analyze hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 53476763
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 87400602
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 147580688
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
CID 118571155
propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 130377334
3,3-dimethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 166914050
but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 123297384
(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
CID 175230879
(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
CID 175230884
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548

Frequently Asked Questions

What is the IUPAC name of hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate (CID 175224175) is hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate is CCCC(CC)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?
The InChIKey is INIPKDBVMKULCN-IDCOMKOZSA-N. The full InChI is InChI=1S/C21H23F5NO5P/c1-4-9-13(5-2)30-21(28)12(3)27-33(29,31-14-10-7-6-8-11-14)32-20-18(25)16(23)15(22)17(24)19(20)26/h6-8,10-13H,4-5,9H2,1-3H3,(H,27,29)/t12-,13?,33?/m0/s1.
What are the key properties of hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?
hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 495.38 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 175224175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).