[(3S)-3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid

C19H22ClF3NO4PS — CID 67288161

IUPAC[(3S)-3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid
SMILESC[C@](N)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)CCP(=O)(O)O
InChIInChI=1S/C19H22ClF3NO4PS/c1-18(24,8-9-29(26,27)28)7-6-12-2-4-14(11-15(12)20)30-17-10-13(19(21,22)23)3-5-16(17)25/h2-5,10-11,25H,6-9,24H2,1H3,(H2,26,27,28)/t18-/m0/s1
InChIKeyGSGXXXNACJPPJQ-SFHVURJKSA-N
MW483.88 g/mol
LogP5.43
Rot. Bonds8

About [(3S)-3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid

[(3S)-3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid (PubChem CID 67288161) has the molecular formula C19H22ClF3NO4PS and a molecular weight of 483.88 g/mol. Its IUPAC name is [(3S)-3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid.

Molecular Properties

Compound Name[(3S)-3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid
PubChem CID67288161
Molecular FormulaC19H22ClF3NO4PS
Molecular Weight483.88 g/mol
Exact Mass483.06
IUPAC Name[(3S)-3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid
SMILESC[C@](N)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)CCP(=O)(O)O
InChIInChI=1S/C19H22ClF3NO4PS/c1-18(24,8-9-29(26,27)28)7-6-12-2-4-14(11-15(12)20)30-17-10-13(19(21,22)23)3-5-16(17)25/h2-5,10-11,25H,6-9,24H2,1H3,(H2,26,27,28)/t18-/m0/s1
InChIKeyGSGXXXNACJPPJQ-SFHVURJKSA-N
XLogP5.43
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.88
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid?
The IUPAC name of [(3S)-3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid (CID 67288161) is [(3S)-3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid.
What is the SMILES notation for [(3S)-3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid?
The canonical SMILES for [(3S)-3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid is C[C@](N)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)CCP(=O)(O)O.
What is the InChIKey of [(3S)-3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid?
The InChIKey is GSGXXXNACJPPJQ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22ClF3NO4PS/c1-18(24,8-9-29(26,27)28)7-6-12-2-4-14(11-15(12)20)30-17-10-13(19(21,22)23)3-5-16(17)25/h2-5,10-11,25H,6-9,24H2,1H3,(H2,26,27,28)/t18-/m0/s1.
What are the key properties of [(3S)-3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid?
[(3S)-3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid has a molecular weight of 483.88 g/mol, XLogP of 5.43, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-5-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methylpentyl]phosphonic acid is sourced from PubChem (CID 67288161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).