2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid

C13H15F3NO6P — CID 18472848

IUPAC2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid
SMILESO=C(O)CCC(NP(=O)(O)Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H15F3NO6P/c14-13(15,16)9-3-1-2-8(6-9)7-24(22,23)17-10(12(20)21)4-5-11(18)19/h1-3,6,10H,4-5,7H2,(H,18,19)(H,20,21)(H2,17,22,23)
InChIKeyYECLUONKYCPSNK-UHFFFAOYSA-N
MW369.23 g/mol
LogP2.30
Rot. Bonds8

About 2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid

2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid (PubChem CID 18472848) has the molecular formula C13H15F3NO6P and a molecular weight of 369.23 g/mol. Its IUPAC name is 2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid
PubChem CID18472848
Molecular FormulaC13H15F3NO6P
Molecular Weight369.23 g/mol
Exact Mass369.06
IUPAC Name2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid
SMILESO=C(O)CCC(NP(=O)(O)Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H15F3NO6P/c14-13(15,16)9-3-1-2-8(6-9)7-24(22,23)17-10(12(20)21)4-5-11(18)19/h1-3,6,10H,4-5,7H2,(H,18,19)(H,20,21)(H2,17,22,23)
InChIKeyYECLUONKYCPSNK-UHFFFAOYSA-N
XLogP2.30
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid
CID 19357676
2-[[hydroxy(pyridin-3-ylmethyl)phosphoryl]amino]pentanedioic acid
CID 18403144
[3-(trifluoromethyl)phenyl]methylphosphonamidic acid
CID 57291400
2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid
CID 22460482
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
(2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid
CID 15984317
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid
CID 61180903
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 10884611
3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019476
2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 43387176
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid?
The IUPAC name of 2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid (CID 18472848) is 2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid?
The canonical SMILES for 2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid is O=C(O)CCC(NP(=O)(O)Cc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid?
The InChIKey is YECLUONKYCPSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3NO6P/c14-13(15,16)9-3-1-2-8(6-9)7-24(22,23)17-10(12(20)21)4-5-11(18)19/h1-3,6,10H,4-5,7H2,(H,18,19)(H,20,21)(H2,17,22,23).
What are the key properties of 2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid?
2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid has a molecular weight of 369.23 g/mol, XLogP of 2.30, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 18472848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).