tert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate

C27H37NO8S — CID 10864439

IUPACtert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(C(O)[C@@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H37NO8S/c1-26(2,3)36-25(30)28-21(17-33-16-19-12-8-6-9-13-19)24(23(29)22-18-34-27(4,5)35-22)37(31,32)20-14-10-7-11-15-20/h6-15,21-24,29H,16-18H2,1-5H3,(H,28,30)/t21-,22-,23?,24?/m0/s1
InChIKeyJOZQDDGLJHLMJC-WOLZVPSQSA-N
MW535.66 g/mol
LogP3.45
Rot. Bonds10

About tert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate

tert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate (PubChem CID 10864439) has the molecular formula C27H37NO8S and a molecular weight of 535.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate
PubChem CID10864439
Molecular FormulaC27H37NO8S
Molecular Weight535.66 g/mol
Exact Mass535.22
IUPAC Nametert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(C(O)[C@@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H37NO8S/c1-26(2,3)36-25(30)28-21(17-33-16-19-12-8-6-9-13-19)24(23(29)22-18-34-27(4,5)35-22)37(31,32)20-14-10-7-11-15-20/h6-15,21-24,29H,16-18H2,1-5H3,(H,28,30)/t21-,22-,23?,24?/m0/s1
InChIKeyJOZQDDGLJHLMJC-WOLZVPSQSA-N
XLogP3.45
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2S)-5-azido-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate
CID 101407699
[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate
CID 134871262
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10989869
(4S)-4-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane
CID 140879278
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol
CID 140772444
methyl (3S,4R)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate
CID 102122701
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate
CID 131215086
tert-butyl 3-(benzylamino)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 18465678
tert-butyl N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 66622747
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate (CID 10864439) is tert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(C(O)[C@@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate?
The InChIKey is JOZQDDGLJHLMJC-WOLZVPSQSA-N. The full InChI is InChI=1S/C27H37NO8S/c1-26(2,3)36-25(30)28-21(17-33-16-19-12-8-6-9-13-19)24(23(29)22-18-34-27(4,5)35-22)37(31,32)20-14-10-7-11-15-20/h6-15,21-24,29H,16-18H2,1-5H3,(H,28,30)/t21-,22-,23?,24?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate has a molecular weight of 535.66 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate is sourced from PubChem (CID 10864439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).