[(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid

C28H33ClNO4PS — CID 23094189

IUPAC[(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid
SMILESCCCC(N)(/C=C/P(=O)(O)O)CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl
InChIInChI=1S/C28H33ClNO4PS/c1-2-15-28(30,17-18-35(31,32)33)16-7-10-23-13-14-26(20-27(23)29)36-25-12-6-11-24(19-25)34-21-22-8-4-3-5-9-22/h3-6,8-9,11-14,17-20H,2,7,10,15-16,21,30H2,1H3,(H2,31,32,33)/b18-17+
InChIKeyZZVPOGZMJLCUNZ-ISLYRVAYSA-N
MW546.07 g/mol
LogP7.58
Rot. Bonds13

About [(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid

[(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid (PubChem CID 23094189) has the molecular formula C28H33ClNO4PS and a molecular weight of 546.07 g/mol. Its IUPAC name is [(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid
PubChem CID23094189
Molecular FormulaC28H33ClNO4PS
Molecular Weight546.07 g/mol
Exact Mass545.16
IUPAC Name[(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid
SMILESCCCC(N)(/C=C/P(=O)(O)O)CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl
InChIInChI=1S/C28H33ClNO4PS/c1-2-15-28(30,17-18-35(31,32)33)16-7-10-23-13-14-26(20-27(23)29)36-25-12-6-11-24(19-25)34-21-22-8-4-3-5-9-22/h3-6,8-9,11-14,17-20H,2,7,10,15-16,21,30H2,1H3,(H2,31,32,33)/b18-17+
InChIKeyZZVPOGZMJLCUNZ-ISLYRVAYSA-N
XLogP7.58
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.07
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
CID 58672855
5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate
CID 161057926
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride
CID 23078200
3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propan-1-ol
CID 59837293
[(2R)-2-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 51529911
(E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride
CID 23078219
6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride
CID 131727194
methyl 2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-2-(hydroxymethyl)pent-4-ynoate
CID 23078193
tert-butyl N-[7-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-4-(hydroxymethyl)hept-2-en-4-yl]carbamate
CID 91004743
1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol
CID 141165630
[3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium
CID 162621590
[(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate
CID 134597140

Frequently Asked Questions

What is the IUPAC name of [(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid?
The IUPAC name of [(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid (CID 23094189) is [(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid.
What is the SMILES notation for [(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid?
The canonical SMILES for [(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid is CCCC(N)(/C=C/P(=O)(O)O)CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl.
What is the InChIKey of [(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid?
The InChIKey is ZZVPOGZMJLCUNZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C28H33ClNO4PS/c1-2-15-28(30,17-18-35(31,32)33)16-7-10-23-13-14-26(20-27(23)29)36-25-12-6-11-24(19-25)34-21-22-8-4-3-5-9-22/h3-6,8-9,11-14,17-20H,2,7,10,15-16,21,30H2,1H3,(H2,31,32,33)/b18-17+.
What are the key properties of [(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid?
[(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid has a molecular weight of 546.07 g/mol, XLogP of 7.58, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid is sourced from PubChem (CID 23094189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).