[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate

C25H29ClNO5PS — CID 58672855

IUPAC[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
SMILESCC(N)(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C25H29ClNO5PS/c1-25(27,18-32-33(28,29)30)14-6-9-20-12-13-23(16-24(20)26)34-22-11-5-10-21(15-22)31-17-19-7-3-2-4-8-19/h2-5,7-8,10-13,15-16H,6,9,14,17-18,27H2,1H3,(H2,28,29,30)
InChIKeyLNJIJROSVQOZIY-UHFFFAOYSA-N
MW522.00 g/mol
LogP6.22
Rot. Bonds12

About [2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate

[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate (PubChem CID 58672855) has the molecular formula C25H29ClNO5PS and a molecular weight of 522.00 g/mol. Its IUPAC name is [2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
PubChem CID58672855
Molecular FormulaC25H29ClNO5PS
Molecular Weight522.00 g/mol
Exact Mass521.12
IUPAC Name[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
SMILESCC(N)(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C25H29ClNO5PS/c1-25(27,18-32-33(28,29)30)14-6-9-20-12-13-23(16-24(20)26)34-22-11-5-10-21(15-22)31-17-19-7-3-2-4-8-19/h2-5,7-8,10-13,15-16H,6,9,14,17-18,27H2,1H3,(H2,28,29,30)
InChIKeyLNJIJROSVQOZIY-UHFFFAOYSA-N
XLogP6.22
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate
CID 161057926
[(2R)-2-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 51529911
[(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid
CID 23094189
[(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate
CID 134597140
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
1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol
CID 141165630
methyl 2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-2-(hydroxymethyl)pent-4-ynoate
CID 23078193
[3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium
CID 162621590
tert-butyl N-[7-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-4-(hydroxymethyl)hept-2-en-4-yl]carbamate
CID 91004743
6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride
CID 131727194
(E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride
CID 23078219

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate?
The IUPAC name of [2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate (CID 58672855) is [2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate is CC(N)(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)COP(=O)(O)O.
What is the InChIKey of [2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate?
The InChIKey is LNJIJROSVQOZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClNO5PS/c1-25(27,18-32-33(28,29)30)14-6-9-20-12-13-23(16-24(20)26)34-22-11-5-10-21(15-22)31-17-19-7-3-2-4-8-19/h2-5,7-8,10-13,15-16H,6,9,14,17-18,27H2,1H3,(H2,28,29,30).
What are the key properties of [2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate?
[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate has a molecular weight of 522.00 g/mol, XLogP of 6.22, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate is sourced from PubChem (CID 58672855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).