tert-butyl 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-sulfanylidene-1H-imidazole-3-carboxylate

C17H27N3O6S — CID 10476170

IUPACtert-butyl 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-sulfanylidene-1H-imidazole-3-carboxylate
SMILESCOC(=O)[C@H](Cc1c[nH]c(=S)n1C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O6S/c1-16(2,3)25-14(22)19-11(12(21)24-7)8-10-9-18-13(27)20(10)15(23)26-17(4,5)6/h9,11H,8H2,1-7H3,(H,18,27)(H,19,22)/t11-/m0/s1
InChIKeySUYZYMLCPMSRBH-NSHDSACASA-N
MW401.49 g/mol
LogP2.94
Rot. Bonds4

About tert-butyl 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-sulfanylidene-1H-imidazole-3-carboxylate

tert-butyl 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-sulfanylidene-1H-imidazole-3-carboxylate (PubChem CID 10476170) has the molecular formula C17H27N3O6S and a molecular weight of 401.49 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-sulfanylidene-1H-imidazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-sulfanylidene-1H-imidazole-3-carboxylate
PubChem CID10476170
Molecular FormulaC17H27N3O6S
Molecular Weight401.49 g/mol
Exact Mass401.16
IUPAC Nametert-butyl 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-sulfanylidene-1H-imidazole-3-carboxylate
SMILESCOC(=O)[C@H](Cc1c[nH]c(=S)n1C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O6S/c1-16(2,3)25-14(22)19-11(12(21)24-7)8-10-9-18-13(27)20(10)15(23)26-17(4,5)6/h9,11H,8H2,1-7H3,(H,18,27)(H,19,22)/t11-/m0/s1
InChIKeySUYZYMLCPMSRBH-NSHDSACASA-N
XLogP2.94
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-sulfanylidene-1H-imidazole-3-carboxylate
CID 10318869
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 15428079
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540
methyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123373152
methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11760671
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 162423961
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-sulfanylidene-1H-imidazole-3-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-sulfanylidene-1H-imidazole-3-carboxylate (CID 10476170) is tert-butyl 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-sulfanylidene-1H-imidazole-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-sulfanylidene-1H-imidazole-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-sulfanylidene-1H-imidazole-3-carboxylate is COC(=O)[C@H](Cc1c[nH]c(=S)n1C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-sulfanylidene-1H-imidazole-3-carboxylate?
The InChIKey is SUYZYMLCPMSRBH-NSHDSACASA-N. The full InChI is InChI=1S/C17H27N3O6S/c1-16(2,3)25-14(22)19-11(12(21)24-7)8-10-9-18-13(27)20(10)15(23)26-17(4,5)6/h9,11H,8H2,1-7H3,(H,18,27)(H,19,22)/t11-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-sulfanylidene-1H-imidazole-3-carboxylate?
tert-butyl 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-sulfanylidene-1H-imidazole-3-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-sulfanylidene-1H-imidazole-3-carboxylate is sourced from PubChem (CID 10476170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).