benzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate

C24H29NO4S — CID 11729630

IUPACbenzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)[C@@H]1C[C@H](CSCc2ccccc2)C(=O)O1
InChIInChI=1S/C24H29NO4S/c1-17(2)22(25-24(27)28-14-18-9-5-3-6-10-18)21-13-20(23(26)29-21)16-30-15-19-11-7-4-8-12-19/h3-12,17,20-22H,13-16H2,1-2H3,(H,25,27)/t20-,21+,22+/m1/s1
InChIKeyCOTQRBITPORWJI-FSSWDIPSSA-N
MW427.57 g/mol
LogP4.80
Rot. Bonds9

About benzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate

benzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate (PubChem CID 11729630) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate
PubChem CID11729630
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Namebenzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)[C@@H]1C[C@H](CSCc2ccccc2)C(=O)O1
InChIInChI=1S/C24H29NO4S/c1-17(2)22(25-24(27)28-14-18-9-5-3-6-10-18)21-13-20(23(26)29-21)16-30-15-19-11-7-4-8-12-19/h3-12,17,20-22H,13-16H2,1-2H3,(H,25,27)/t20-,21+,22+/m1/s1
InChIKeyCOTQRBITPORWJI-FSSWDIPSSA-N
XLogP4.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate with MolForge

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate
CID 11767086
benzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 11111643
benzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate
CID 139650639
benzyl N-[(1S)-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]ethyl]carbamate
CID 10683778
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
(2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 91872587
benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate
CID 90470498
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159420540
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate (CID 11729630) is benzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)[C@@H]1C[C@H](CSCc2ccccc2)C(=O)O1.
What is the InChIKey of benzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate?
The InChIKey is COTQRBITPORWJI-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-17(2)22(25-24(27)28-14-18-9-5-3-6-10-18)21-13-20(23(26)29-21)16-30-15-19-11-7-4-8-12-19/h3-12,17,20-22H,13-16H2,1-2H3,(H,25,27)/t20-,21+,22+/m1/s1.
What are the key properties of benzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate?
benzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate has a molecular weight of 427.57 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 11729630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).