[(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid

C18H22Cl2NO3PS — CID 69035628

IUPAC[(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid
SMILESC[C@@](N)(CCCc1ccc(Sc2cccc(Cl)c2)cc1Cl)CP(=O)(O)O
InChIInChI=1S/C18H22Cl2NO3PS/c1-18(21,12-25(22,23)24)9-3-4-13-7-8-16(11-17(13)20)26-15-6-2-5-14(19)10-15/h2,5-8,10-11H,3-4,9,12,21H2,1H3,(H2,22,23,24)/t18-/m1/s1
InChIKeyNHCVHLGPXAASBR-GOSISDBHSA-N
MW434.33 g/mol
LogP5.36
Rot. Bonds8

About [(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid

[(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid (PubChem CID 69035628) has the molecular formula C18H22Cl2NO3PS and a molecular weight of 434.33 g/mol. Its IUPAC name is [(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid.

Molecular Properties

Compound Name[(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid
PubChem CID69035628
Molecular FormulaC18H22Cl2NO3PS
Molecular Weight434.33 g/mol
Exact Mass433.04
IUPAC Name[(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid
SMILESC[C@@](N)(CCCc1ccc(Sc2cccc(Cl)c2)cc1Cl)CP(=O)(O)O
InChIInChI=1S/C18H22Cl2NO3PS/c1-18(21,12-25(22,23)24)9-3-4-13-7-8-16(11-17(13)20)26-15-6-2-5-14(19)10-15/h2,5-8,10-11H,3-4,9,12,21H2,1H3,(H2,22,23,24)/t18-/m1/s1
InChIKeyNHCVHLGPXAASBR-GOSISDBHSA-N
XLogP5.36
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid
CID 69006579
[2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl]phosphonic acid
CID 23094154
(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
CID 67106091
[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
CID 58672855
(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine
CID 141196798
2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride
CID 68588401
[(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid
CID 23094189
5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate
CID 161057926
[2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 59837338
2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol
CID 87271001
1-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]-3-ethylpentan-3-amine
CID 138744739
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride
CID 23078200

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid?
The IUPAC name of [(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid (CID 69035628) is [(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid.
What is the SMILES notation for [(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid?
The canonical SMILES for [(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid is C[C@@](N)(CCCc1ccc(Sc2cccc(Cl)c2)cc1Cl)CP(=O)(O)O.
What is the InChIKey of [(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid?
The InChIKey is NHCVHLGPXAASBR-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22Cl2NO3PS/c1-18(21,12-25(22,23)24)9-3-4-13-7-8-16(11-17(13)20)26-15-6-2-5-14(19)10-15/h2,5-8,10-11H,3-4,9,12,21H2,1H3,(H2,22,23,24)/t18-/m1/s1.
What are the key properties of [(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid?
[(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid has a molecular weight of 434.33 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid is sourced from PubChem (CID 69035628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).