methyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate

C16H27N3O3 — CID 124736201

IUPACmethyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate
SMILESCOC(=O)CC(C)(C)C(=O)N[C@@H](C)Cc1c(C)nn(C)c1C
InChIInChI=1S/C16H27N3O3/c1-10(8-13-11(2)18-19(6)12(13)3)17-15(21)16(4,5)9-14(20)22-7/h10H,8-9H2,1-7H3,(H,17,21)/t10-/m0/s1
InChIKeyOVSBTUWWSJTCIY-JTQLQIEISA-N
MW309.41 g/mol
LogP1.67
Rot. Bonds6

About methyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate

methyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate (PubChem CID 124736201) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate
PubChem CID124736201
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Namemethyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate
SMILESCOC(=O)CC(C)(C)C(=O)N[C@@H](C)Cc1c(C)nn(C)c1C
InChIInChI=1S/C16H27N3O3/c1-10(8-13-11(2)18-19(6)12(13)3)17-15(21)16(4,5)9-14(20)22-7/h10H,8-9H2,1-7H3,(H,17,21)/t10-/m0/s1
InChIKeyOVSBTUWWSJTCIY-JTQLQIEISA-N
XLogP1.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate with MolForge

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride
CID 119805230
3-amino-2-methyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride
CID 120501674
4-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzene-1,4-dicarboxamide
CID 119138224
2-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122146158
1-ethyl-1-(2-methylprop-2-enyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 84585210
1-(2-hydroxypentyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 111508005
1-cyclopropyl-1-[(2S)-3-methylbutan-2-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 97048821
1-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 99856964
1-[3-(difluoromethyl)phenyl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 97318672
5-methoxy-5-methyl-1-(1,3,5-trimethylpyrazol-4-yl)hexan-2-ol
CID 103028410
1-(8-methoxyquinolin-5-yl)-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 129397300
1-[(1R)-1-cyclohexylethyl]-1-methyl-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 100745244

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate?
The IUPAC name of methyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate (CID 124736201) is methyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate.
What is the SMILES notation for methyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate?
The canonical SMILES for methyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate is COC(=O)CC(C)(C)C(=O)N[C@@H](C)Cc1c(C)nn(C)c1C.
What is the InChIKey of methyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate?
The InChIKey is OVSBTUWWSJTCIY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H27N3O3/c1-10(8-13-11(2)18-19(6)12(13)3)17-15(21)16(4,5)9-14(20)22-7/h10H,8-9H2,1-7H3,(H,17,21)/t10-/m0/s1.
What are the key properties of methyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate?
methyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate has a molecular weight of 309.41 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-4-oxo-4-[[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]amino]butanoate is sourced from PubChem (CID 124736201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).