methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate

C23H33N3O2S — CID 25137520

IUPACmethyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cncn1C)NC(=S)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C23H33N3O2S/c1-22(2,3)16-9-15(10-17(11-16)23(4,5)6)20(29)25-19(21(27)28-8)12-18-13-24-14-26(18)7/h9-11,13-14,19H,12H2,1-8H3,(H,25,29)/t19-/m0/s1
InChIKeyFNAKMYWJXIEXAN-IBGZPJMESA-N
MW415.60 g/mol
LogP4.06
Rot. Bonds5

About methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate

methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate (PubChem CID 25137520) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate
PubChem CID25137520
Molecular FormulaC23H33N3O2S
Molecular Weight415.60 g/mol
Exact Mass415.23
IUPAC Namemethyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cncn1C)NC(=S)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C23H33N3O2S/c1-22(2,3)16-9-15(10-17(11-16)23(4,5)6)20(29)25-19(21(27)28-8)12-18-13-24-14-26(18)7/h9-11,13-14,19H,12H2,1-8H3,(H,25,29)/t19-/m0/s1
InChIKeyFNAKMYWJXIEXAN-IBGZPJMESA-N
XLogP4.06
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate (CID 25137520) is methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate is COC(=O)[C@H](Cc1cncn1C)NC(=S)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate?
The InChIKey is FNAKMYWJXIEXAN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-22(2,3)16-9-15(10-17(11-16)23(4,5)6)20(29)25-19(21(27)28-8)12-18-13-24-14-26(18)7/h9-11,13-14,19H,12H2,1-8H3,(H,25,29)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate?
methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate has a molecular weight of 415.60 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 25137520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).