methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1S)-1-phenylethyl]butanimidothioate

C18H28N2O2S — CID 102421613

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1S)-1-phenylethyl]butanimidothioate
SMILESCC[C@H](NC(=O)OC(C)(C)C)/C(=N/[C@@H](C)c1ccccc1)SC
InChIInChI=1S/C18H28N2O2S/c1-7-15(20-17(21)22-18(3,4)5)16(23-6)19-13(2)14-11-9-8-10-12-14/h8-13,15H,7H2,1-6H3,(H,20,21)/b19-16-/t13-,15-/m0/s1
InChIKeyQVKIDTNITSSFSG-RPIVUQGMSA-N
MW336.50 g/mol
LogP4.81
Rot. Bonds5

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1S)-1-phenylethyl]butanimidothioate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1S)-1-phenylethyl]butanimidothioate (PubChem CID 102421613) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1S)-1-phenylethyl]butanimidothioate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1S)-1-phenylethyl]butanimidothioate
PubChem CID102421613
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1S)-1-phenylethyl]butanimidothioate
SMILESCC[C@H](NC(=O)OC(C)(C)C)/C(=N/[C@@H](C)c1ccccc1)SC
InChIInChI=1S/C18H28N2O2S/c1-7-15(20-17(21)22-18(3,4)5)16(23-6)19-13(2)14-11-9-8-10-12-14/h8-13,15H,7H2,1-6H3,(H,20,21)/b19-16-/t13-,15-/m0/s1
InChIKeyQVKIDTNITSSFSG-RPIVUQGMSA-N
XLogP4.81
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-3-amino-1-phenylpropyl]carbamate
CID 26188507
Carbamic acid, (1-phenylethyl)-, 1,1-dimethylethyl ester
CID 591298
tert-butyl N-(2-amino-2-phenylethyl)carbamate
CID 2771847
tert-butyl N-(4-amino-4-phenylbutyl)carbamate
CID 16795070
tert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate
CID 18988649
tert-butyl N-((2R)-2-amino-2-phenylethyl)carbamate
CID 20728605
Tert-butyl N-[(1R)-3-amino-1-phenylpropyl]carbamate
CID 26188509
(S)-tert-Butyl (2-amino-2-phenylethyl)carbamate
CID 40638945
Tert-butyl (1-amino-1-phenylpropan-2-yl)carbamate
CID 70079471
Carbamic acid, [(1R)-1-phenyl-2-propenyl]-, 1,1-dimethylethyl ester
CID 11333759
tert-butyl N-[(1S)-1-phenylethyl]carbamate
CID 8052579
Zinc06697522
CID 8052580

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1S)-1-phenylethyl]butanimidothioate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1S)-1-phenylethyl]butanimidothioate (CID 102421613) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1S)-1-phenylethyl]butanimidothioate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1S)-1-phenylethyl]butanimidothioate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1S)-1-phenylethyl]butanimidothioate is CC[C@H](NC(=O)OC(C)(C)C)/C(=N/[C@@H](C)c1ccccc1)SC.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1S)-1-phenylethyl]butanimidothioate?
The InChIKey is QVKIDTNITSSFSG-RPIVUQGMSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-7-15(20-17(21)22-18(3,4)5)16(23-6)19-13(2)14-11-9-8-10-12-14/h8-13,15H,7H2,1-6H3,(H,20,21)/b19-16-/t13-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1S)-1-phenylethyl]butanimidothioate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1S)-1-phenylethyl]butanimidothioate has a molecular weight of 336.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1S)-1-phenylethyl]butanimidothioate is sourced from PubChem (CID 102421613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).