methyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate

C21H27NO5S — CID 123256147

IUPACmethyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate
SMILESCOC(=O)CCCNC(CO)Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H27NO5S/c1-27-21(24)4-3-13-22-19(15-23)14-16-5-7-17(8-6-16)18-9-11-20(12-10-18)28(2,25)26/h5-12,19,22-23H,3-4,13-15H2,1-2H3
InChIKeyNURGTLUYYHXUBP-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.20
Rot. Bonds10

About methyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate

methyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate (PubChem CID 123256147) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is methyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate
PubChem CID123256147
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Namemethyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate
SMILESCOC(=O)CCCNC(CO)Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H27NO5S/c1-27-21(24)4-3-13-22-19(15-23)14-16-5-7-17(8-6-16)18-9-11-20(12-10-18)28(2,25)26/h5-12,19,22-23H,3-4,13-15H2,1-2H3
InChIKeyNURGTLUYYHXUBP-UHFFFAOYSA-N
XLogP2.20
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(S)-4-methyl-2-[(S)-2,2,2-trifluoro-1-(4'-methanesulfonyl-biphenyl-4-yl)-ethylamino]-pentanoic acid
CID 11647936
(S)-4-fluoro-4-methyl-2-((S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)biphenyl-4-yl)ethylamino)pentanoic acid
CID 11650361
4-Fluoro-4-methyl-2-(2,2,2-trifluoro-1-(4'-(methylsulfonyl)biphenyl-4-yl)ethylamino)pentanoic acid
CID 18436258
(S)-4-methyl-2-[(R)-2,2,2-trifluoro-1-(4'-methanesulfonyl-biphenyl-4-yl)-ethylamino]-pentanoic acid
CID 57551902
(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 57775927
4-Methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 66930183
(2S)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 67298749
4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 68443804
4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 68444139
4-methyl-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 68906960
(2S)-5,5,5-trifluoro-2-({(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)-1,1'-biphenyl-4-yl]ethyl}amino)pentanoic acid
CID 86590547
(2S)-2-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 89802604

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate?
The IUPAC name of methyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate (CID 123256147) is methyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate.
What is the SMILES notation for methyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate?
The canonical SMILES for methyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate is COC(=O)CCCNC(CO)Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of methyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate?
The InChIKey is NURGTLUYYHXUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-27-21(24)4-3-13-22-19(15-23)14-16-5-7-17(8-6-16)18-9-11-20(12-10-18)28(2,25)26/h5-12,19,22-23H,3-4,13-15H2,1-2H3.
What are the key properties of methyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate?
methyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate has a molecular weight of 405.52 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate is sourced from PubChem (CID 123256147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).