tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate

C28H35NO5S2 — CID 101102368

IUPACtert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@H](CC(O)(c1cccs1)c1cccs1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C28H35NO5S2/c1-26(2,3)34-25(30)29(18-20-11-7-6-8-12-20)21(22-19-32-27(4,5)33-22)17-28(31,23-13-9-15-35-23)24-14-10-16-36-24/h6-16,21-22,31H,17-19H2,1-5H3/t21-,22-/m1/s1
InChIKeyFZUJVNQEKVBEOG-FGZHOGPDSA-N
MW529.72 g/mol
LogP6.39
Rot. Bonds8

About tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate

tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate (PubChem CID 101102368) has the molecular formula C28H35NO5S2 and a molecular weight of 529.72 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate
PubChem CID101102368
Molecular FormulaC28H35NO5S2
Molecular Weight529.72 g/mol
Exact Mass529.20
IUPAC Nametert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@H](CC(O)(c1cccs1)c1cccs1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C28H35NO5S2/c1-26(2,3)34-25(30)29(18-20-11-7-6-8-12-20)21(22-19-32-27(4,5)33-22)17-28(31,23-13-9-15-35-23)24-14-10-16-36-24/h6-16,21-22,31H,17-19H2,1-5H3/t21-,22-/m1/s1
InChIKeyFZUJVNQEKVBEOG-FGZHOGPDSA-N
XLogP6.39
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

lithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate
CID 101102378
tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
CID 102179525
tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate
CID 11783860
tert-butyl N-benzyl-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]carbamate
CID 174577051
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 24745913
tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 101453461
tert-butyl 3-(benzylamino)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 18465678
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
tert-butyl N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 66622747
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid
CID 66953257
tert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
CID 54012842

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate (CID 101102368) is tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)[C@H](CC(O)(c1cccs1)c1cccs1)[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate?
The InChIKey is FZUJVNQEKVBEOG-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H35NO5S2/c1-26(2,3)34-25(30)29(18-20-11-7-6-8-12-20)21(22-19-32-27(4,5)33-22)17-28(31,23-13-9-15-35-23)24-14-10-16-36-24/h6-16,21-22,31H,17-19H2,1-5H3/t21-,22-/m1/s1.
What are the key properties of tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate?
tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate has a molecular weight of 529.72 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate is sourced from PubChem (CID 101102368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).