tert-butyl 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate

C29H39NO7S — CID 57099884

IUPACtert-butyl 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H](CC1CC[C@@H](O)C1)c1cccc(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H39NO7S/c1-29(2,3)37-28(33)19-36-24-8-6-7-22(18-24)26(16-21-9-12-23(31)15-21)30(4)27(32)17-20-10-13-25(14-11-20)38(5,34)35/h6-8,10-11,13-14,18,21,23,26,31H,9,12,15-17,19H2,1-5H3/t21?,23-,26+/m1/s1
InChIKeyHFQDFVMNIKWTEF-ZIHXJKBXSA-N
MW545.70 g/mol
LogP4.10
Rot. Bonds10

About tert-butyl 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate

tert-butyl 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate (PubChem CID 57099884) has the molecular formula C29H39NO7S and a molecular weight of 545.70 g/mol. Its IUPAC name is tert-butyl 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate
PubChem CID57099884
Molecular FormulaC29H39NO7S
Molecular Weight545.70 g/mol
Exact Mass545.24
IUPAC Nametert-butyl 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H](CC1CC[C@@H](O)C1)c1cccc(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H39NO7S/c1-29(2,3)37-28(33)19-36-24-8-6-7-22(18-24)26(16-21-9-12-23(31)15-21)30(4)27(32)17-20-10-13-25(14-11-20)38(5,34)35/h6-8,10-11,13-14,18,21,23,26,31H,9,12,15-17,19H2,1-5H3/t21?,23-,26+/m1/s1
InChIKeyHFQDFVMNIKWTEF-ZIHXJKBXSA-N
XLogP4.10
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.70
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate (CID 57099884) is tert-butyl 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate is CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H](CC1CC[C@@H](O)C1)c1cccc(OCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate?
The InChIKey is HFQDFVMNIKWTEF-ZIHXJKBXSA-N. The full InChI is InChI=1S/C29H39NO7S/c1-29(2,3)37-28(33)19-36-24-8-6-7-22(18-24)26(16-21-9-12-23(31)15-21)30(4)27(32)17-20-10-13-25(14-11-20)38(5,34)35/h6-8,10-11,13-14,18,21,23,26,31H,9,12,15-17,19H2,1-5H3/t21?,23-,26+/m1/s1.
What are the key properties of tert-butyl 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate?
tert-butyl 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate has a molecular weight of 545.70 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate is sourced from PubChem (CID 57099884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).