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

C23H33N3O3S — CID 135869190

IUPACmethyl (2S)-2-[(3,5-ditert-butyl-2-hydroxybenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cncn1C)NC(=S)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H33N3O3S/c1-22(2,3)14-9-16(19(27)17(10-14)23(4,5)6)20(30)25-18(21(28)29-8)11-15-12-24-13-26(15)7/h9-10,12-13,18,27H,11H2,1-8H3,(H,25,30)/t18-/m0/s1
InChIKeyCAAMXWIMVIRASV-SFHVURJKSA-N
MW431.60 g/mol
LogP3.77
Rot. Bonds5

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

methyl (2S)-2-[(3,5-ditert-butyl-2-hydroxybenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate (PubChem CID 135869190) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is methyl (2S)-2-[(3,5-ditert-butyl-2-hydroxybenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,5-ditert-butyl-2-hydroxybenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate
PubChem CID135869190
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Namemethyl (2S)-2-[(3,5-ditert-butyl-2-hydroxybenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cncn1C)NC(=S)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H33N3O3S/c1-22(2,3)14-9-16(19(27)17(10-14)23(4,5)6)20(30)25-18(21(28)29-8)11-15-12-24-13-26(15)7/h9-10,12-13,18,27H,11H2,1-8H3,(H,25,30)/t18-/m0/s1
InChIKeyCAAMXWIMVIRASV-SFHVURJKSA-N
XLogP3.77
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate
CID 25137520
methyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate
CID 53253986
copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate)
CID 20821114
methyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate
CID 66117010
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763
[tert-butyl(dimethyl)silyl] 2-[[tert-butyl(dimethyl)silyl]amino]-3-(3-methylimidazol-4-yl)propanoate
CID 552682
methyl (2S)-3-(2-tert-butyl-3-methylimidazol-4-yl)-2-(methoxycarbonylamino)propanoate
CID 101108513
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
methyl (2R)-2-amino-2-(3,5-ditert-butyl-2-hydroxyphenyl)acetate
CID 171221473
2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
CID 158192593
3-amino-N-[1-hydroxy-3-(3-methylimidazol-4-yl)propan-2-yl]-2,2-dimethylpropanamide
CID 155250121
(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one
CID 59371796

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,5-ditert-butyl-2-hydroxybenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(3,5-ditert-butyl-2-hydroxybenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate (CID 135869190) is methyl (2S)-2-[(3,5-ditert-butyl-2-hydroxybenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(3,5-ditert-butyl-2-hydroxybenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(3,5-ditert-butyl-2-hydroxybenzenecarbothioyl)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)c1O.
What is the InChIKey of methyl (2S)-2-[(3,5-ditert-butyl-2-hydroxybenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate?
The InChIKey is CAAMXWIMVIRASV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-22(2,3)14-9-16(19(27)17(10-14)23(4,5)6)20(30)25-18(21(28)29-8)11-15-12-24-13-26(15)7/h9-10,12-13,18,27H,11H2,1-8H3,(H,25,30)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,5-ditert-butyl-2-hydroxybenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate?
methyl (2S)-2-[(3,5-ditert-butyl-2-hydroxybenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate has a molecular weight of 431.60 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,5-ditert-butyl-2-hydroxybenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 135869190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).