tert-butyl (2R,3S)-3-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-hydroxy-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoate

C28H39NO8S — CID 15330952

IUPACtert-butyl (2R,3S)-3-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-hydroxy-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@](C)(C(=O)OC(C)(C)C)[C@H](O)[C@@H]2OC(C)(C)O[C@H]2COCc2ccccc2)cc1
InChIInChI=1S/C28H39NO8S/c1-19-13-15-21(16-14-19)38(32,33)29-28(7,25(31)37-26(2,3)4)24(30)23-22(35-27(5,6)36-23)18-34-17-20-11-9-8-10-12-20/h8-16,22-24,29-30H,17-18H2,1-7H3/t22-,23+,24+,28+/m0/s1
InChIKeyQYZPTBFDHHCXBB-GOIZPCHYSA-N
MW549.69 g/mol
LogP3.47
Rot. Bonds10

About tert-butyl (2R,3S)-3-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-hydroxy-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoate

tert-butyl (2R,3S)-3-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-hydroxy-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 15330952) has the molecular formula C28H39NO8S and a molecular weight of 549.69 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-hydroxy-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-hydroxy-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID15330952
Molecular FormulaC28H39NO8S
Molecular Weight549.69 g/mol
Exact Mass549.24
IUPAC Nametert-butyl (2R,3S)-3-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-hydroxy-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@](C)(C(=O)OC(C)(C)C)[C@H](O)[C@@H]2OC(C)(C)O[C@H]2COCc2ccccc2)cc1
InChIInChI=1S/C28H39NO8S/c1-19-13-15-21(16-14-19)38(32,33)29-28(7,25(31)37-26(2,3)4)24(30)23-22(35-27(5,6)36-23)18-34-17-20-11-9-8-10-12-20/h8-16,22-24,29-30H,17-18H2,1-7H3/t22-,23+,24+,28+/m0/s1
InChIKeyQYZPTBFDHHCXBB-GOIZPCHYSA-N
XLogP3.47
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.69
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R,3S)-3-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-hydroxy-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol
CID 10946196
(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 15358783
[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 123946987
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate
CID 102245676
tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate
CID 102245675
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007
ethyl 2-[[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetate
CID 102115642
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
N-benzyl-2-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetamide
CID 10905421
(4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 135068570
lithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate
CID 101046817

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-hydroxy-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of tert-butyl (2R,3S)-3-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-hydroxy-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 15330952) is tert-butyl (2R,3S)-3-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-hydroxy-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for tert-butyl (2R,3S)-3-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-hydroxy-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for tert-butyl (2R,3S)-3-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-hydroxy-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)N[C@@](C)(C(=O)OC(C)(C)C)[C@H](O)[C@@H]2OC(C)(C)O[C@H]2COCc2ccccc2)cc1.
What is the InChIKey of tert-butyl (2R,3S)-3-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-hydroxy-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is QYZPTBFDHHCXBB-GOIZPCHYSA-N. The full InChI is InChI=1S/C28H39NO8S/c1-19-13-15-21(16-14-19)38(32,33)29-28(7,25(31)37-26(2,3)4)24(30)23-22(35-27(5,6)36-23)18-34-17-20-11-9-8-10-12-20/h8-16,22-24,29-30H,17-18H2,1-7H3/t22-,23+,24+,28+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-hydroxy-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoate?
tert-butyl (2R,3S)-3-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-hydroxy-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 549.69 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-hydroxy-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 15330952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).