benzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate

C20H27NO4S — CID 171775292

IUPACbenzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate
SMILESCS(C)(=O)=CC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C1CC1)C1CC1
InChIInChI=1S/C20H27NO4S/c1-26(2,24)13-17(22)19(18(15-8-9-15)16-10-11-16)21-20(23)25-12-14-6-4-3-5-7-14/h3-7,13,15-16,18-19H,8-12H2,1-2H3,(H,21,23)/t19-/m1/s1
InChIKeyWVKMXTRCTJCNTM-LJQANCHMSA-N
MW377.51 g/mol
LogP2.63
Rot. Bonds8

About benzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate (PubChem CID 171775292) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is benzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate
PubChem CID171775292
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Namebenzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate
SMILESCS(C)(=O)=CC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C1CC1)C1CC1
InChIInChI=1S/C20H27NO4S/c1-26(2,24)13-17(22)19(18(15-8-9-15)16-10-11-16)21-20(23)25-12-14-6-4-3-5-7-14/h3-7,13,15-16,18-19H,8-12H2,1-2H3,(H,21,23)/t19-/m1/s1
InChIKeyWVKMXTRCTJCNTM-LJQANCHMSA-N
XLogP2.63
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate
CID 170598932
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
benzyl N-[(1S)-1-cyclopropyl-2-methoxyethyl]carbamate
CID 59178384
1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 130300909
(2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 58363617
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl N-[(3R)-3-amino-4-cyclohexylbutan-2-yl]carbamate
CID 67190825
methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 67247253

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate (CID 171775292) is benzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate is CS(C)(=O)=CC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C1CC1)C1CC1.
What is the InChIKey of benzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate?
The InChIKey is WVKMXTRCTJCNTM-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-26(2,24)13-17(22)19(18(15-8-9-15)16-10-11-16)21-20(23)25-12-14-6-4-3-5-7-14/h3-7,13,15-16,18-19H,8-12H2,1-2H3,(H,21,23)/t19-/m1/s1.
What are the key properties of benzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate has a molecular weight of 377.51 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 171775292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).