tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate

C27H38N2O7S — CID 68583502

IUPACtert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C2CCC(NC[C@H](O)COc3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIInChI=1S/C27H38N2O7S/c1-27(2,3)36-26(32)20-7-5-18(6-8-20)19-9-11-21(12-10-19)28-16-22(30)17-35-23-13-14-25(31)24(15-23)29-37(4,33)34/h5-8,13-15,19,21-22,28-31H,9-12,16-17H2,1-4H3/t19?,21?,22-/m0/s1
InChIKeyYRIVMZFINHDRBR-VTLFHKLASA-N
MW534.68 g/mol
LogP3.77
Rot. Bonds10

About tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate

tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate (PubChem CID 68583502) has the molecular formula C27H38N2O7S and a molecular weight of 534.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate
PubChem CID68583502
Molecular FormulaC27H38N2O7S
Molecular Weight534.68 g/mol
Exact Mass534.24
IUPAC Nametert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C2CCC(NC[C@H](O)COc3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIInChI=1S/C27H38N2O7S/c1-27(2,3)36-26(32)20-7-5-18(6-8-20)19-9-11-21(12-10-19)28-16-22(30)17-35-23-13-14-25(31)24(15-23)29-37(4,33)34/h5-8,13-15,19,21-22,28-31H,9-12,16-17H2,1-4H3/t19?,21?,22-/m0/s1
InChIKeyYRIVMZFINHDRBR-VTLFHKLASA-N
XLogP3.77
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate with MolForge

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Related Compounds

4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid
CID 11444477
2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 11363638
N-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 11227928
N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide
CID 22182063
4-[4-[[(2S)-2-hydroxy-3-[(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)oxy]propyl]amino]cyclohexyl]benzamide
CID 69202458
1-(cyclopentylamino)-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol
CID 22766012
1-[4-[3-(cyclopropylamino)-2-hydroxypropoxy]phenyl]propan-1-one
CID 138958786
ethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 18768664
1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
CID 2966544
1-(cyclopentylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 2967956
N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 69198025
4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol
CID 13300927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate?
The IUPAC name of tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate (CID 68583502) is tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate.
What is the SMILES notation for tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate?
The canonical SMILES for tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate is CC(C)(C)OC(=O)c1ccc(C2CCC(NC[C@H](O)COc3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate?
The InChIKey is YRIVMZFINHDRBR-VTLFHKLASA-N. The full InChI is InChI=1S/C27H38N2O7S/c1-27(2,3)36-26(32)20-7-5-18(6-8-20)19-9-11-21(12-10-19)28-16-22(30)17-35-23-13-14-25(31)24(15-23)29-37(4,33)34/h5-8,13-15,19,21-22,28-31H,9-12,16-17H2,1-4H3/t19?,21?,22-/m0/s1.
What are the key properties of tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate?
tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate has a molecular weight of 534.68 g/mol, XLogP of 3.77, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate is sourced from PubChem (CID 68583502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).