methyl 3-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoylamino]-3-pyridin-4-ylbutanoate

C22H29N3O3S — CID 102562782

IUPACmethyl 3-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoylamino]-3-pyridin-4-ylbutanoate
SMILESCOC(=O)CC(C)(NC(=O)Nc1ccc(SC(C)(C)C)cc1C)c1ccncc1
InChIInChI=1S/C22H29N3O3S/c1-15-13-17(29-21(2,3)4)7-8-18(15)24-20(27)25-22(5,14-19(26)28-6)16-9-11-23-12-10-16/h7-13H,14H2,1-6H3,(H2,24,25,27)
InChIKeyZVXGAVBJPUPGEI-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.88
Rot. Bonds6

About methyl 3-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoylamino]-3-pyridin-4-ylbutanoate

methyl 3-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoylamino]-3-pyridin-4-ylbutanoate (PubChem CID 102562782) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is methyl 3-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoylamino]-3-pyridin-4-ylbutanoate.

Molecular Properties

Compound Namemethyl 3-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoylamino]-3-pyridin-4-ylbutanoate
PubChem CID102562782
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Namemethyl 3-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoylamino]-3-pyridin-4-ylbutanoate
SMILESCOC(=O)CC(C)(NC(=O)Nc1ccc(SC(C)(C)C)cc1C)c1ccncc1
InChIInChI=1S/C22H29N3O3S/c1-15-13-17(29-21(2,3)4)7-8-18(15)24-20(27)25-22(5,14-19(26)28-6)16-9-11-23-12-10-16/h7-13H,14H2,1-6H3,(H2,24,25,27)
InChIKeyZVXGAVBJPUPGEI-UHFFFAOYSA-N
XLogP4.88
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoylamino]-3-pyridin-4-ylbutanoate with MolForge

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Related Compounds

1-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 111976910
2-amino-N-(4-tert-butylsulfanyl-2-methylphenyl)pentanamide
CID 119313181
3-amino-N-(4-tert-butylsulfanyl-2-methylphenyl)butanamide
CID 119765612
1-(4-tert-butylsulfanyl-2-methylphenyl)-3-(2,4-dioxoimidazolidin-1-yl)urea
CID 86807550
3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431587
3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111754817
methyl (3S)-3-amino-3-pyridin-4-ylbutanoate
CID 97049448
4-amino-N-(4-tert-butylsulfanyl-2-methylphenyl)pentanamide;hydrochloride
CID 120561921
1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea
CID 95601510
(E)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1,3-thiazol-5-yl)prop-2-enamide
CID 166232180
N-[4-(1,1-difluoroethylsulfanyl)-2-methylphenyl]acetamide
CID 170047939
methyl (3R)-3-[(4-pyrazol-1-ylbenzoyl)amino]-3-pyridin-4-ylbutanoate
CID 99787483

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoylamino]-3-pyridin-4-ylbutanoate?
The IUPAC name of methyl 3-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoylamino]-3-pyridin-4-ylbutanoate (CID 102562782) is methyl 3-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoylamino]-3-pyridin-4-ylbutanoate.
What is the SMILES notation for methyl 3-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoylamino]-3-pyridin-4-ylbutanoate?
The canonical SMILES for methyl 3-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoylamino]-3-pyridin-4-ylbutanoate is COC(=O)CC(C)(NC(=O)Nc1ccc(SC(C)(C)C)cc1C)c1ccncc1.
What is the InChIKey of methyl 3-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoylamino]-3-pyridin-4-ylbutanoate?
The InChIKey is ZVXGAVBJPUPGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-15-13-17(29-21(2,3)4)7-8-18(15)24-20(27)25-22(5,14-19(26)28-6)16-9-11-23-12-10-16/h7-13H,14H2,1-6H3,(H2,24,25,27).
What are the key properties of methyl 3-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoylamino]-3-pyridin-4-ylbutanoate?
methyl 3-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoylamino]-3-pyridin-4-ylbutanoate has a molecular weight of 415.56 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoylamino]-3-pyridin-4-ylbutanoate is sourced from PubChem (CID 102562782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).