methyl 3-[[4-(hydroxymethyl)-5-methylfuran-2-carbonyl]amino]-2,2-dimethyl-3-phenylpropanoate

C19H23NO5 — CID 138031433

IUPACmethyl 3-[[4-(hydroxymethyl)-5-methylfuran-2-carbonyl]amino]-2,2-dimethyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(C)C(NC(=O)c1cc(CO)c(C)o1)c1ccccc1
InChIInChI=1S/C19H23NO5/c1-12-14(11-21)10-15(25-12)17(22)20-16(13-8-6-5-7-9-13)19(2,3)18(23)24-4/h5-10,16,21H,11H2,1-4H3,(H,20,22)
InChIKeyTVBAQZLLUQLXMN-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.75
Rot. Bonds6

About methyl 3-[[4-(hydroxymethyl)-5-methylfuran-2-carbonyl]amino]-2,2-dimethyl-3-phenylpropanoate

methyl 3-[[4-(hydroxymethyl)-5-methylfuran-2-carbonyl]amino]-2,2-dimethyl-3-phenylpropanoate (PubChem CID 138031433) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 3-[[4-(hydroxymethyl)-5-methylfuran-2-carbonyl]amino]-2,2-dimethyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(hydroxymethyl)-5-methylfuran-2-carbonyl]amino]-2,2-dimethyl-3-phenylpropanoate
PubChem CID138031433
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Namemethyl 3-[[4-(hydroxymethyl)-5-methylfuran-2-carbonyl]amino]-2,2-dimethyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(C)C(NC(=O)c1cc(CO)c(C)o1)c1ccccc1
InChIInChI=1S/C19H23NO5/c1-12-14(11-21)10-15(25-12)17(22)20-16(13-8-6-5-7-9-13)19(2,3)18(23)24-4/h5-10,16,21H,11H2,1-4H3,(H,20,22)
InChIKeyTVBAQZLLUQLXMN-UHFFFAOYSA-N
XLogP2.75
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-(hydroxymethyl)-5-methylfuran-2-carbonyl]amino]-2,2-dimethyl-3-phenylpropanoate with MolForge

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Related Compounds

methyl (3R)-3-(2-hydroxy-5-methylanilino)-2,2-dimethyl-3-phenylpropanoate
CID 101139046
methyl (3S)-3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2,2-dimethyl-3-phenylpropanoate
CID 101204640
methyl N-[(1R)-2,2,4-trimethyl-3-oxo-1-phenylpentyl]carbamate
CID 42544367
dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102476683
4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103251242
5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid
CID 103230800
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl 3-amino-2,2-dimethyl-4-(3-methylphenyl)butanoate
CID 54568880
methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11266852
methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate
CID 102255580
N-[(1R)-2,2-dimethyl-1-phenylpropyl]benzamide
CID 51940794
methyl 2-ethyl-2-[(R)-hydroxy(phenyl)methyl]butanoate
CID 10561798

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(hydroxymethyl)-5-methylfuran-2-carbonyl]amino]-2,2-dimethyl-3-phenylpropanoate?
The IUPAC name of methyl 3-[[4-(hydroxymethyl)-5-methylfuran-2-carbonyl]amino]-2,2-dimethyl-3-phenylpropanoate (CID 138031433) is methyl 3-[[4-(hydroxymethyl)-5-methylfuran-2-carbonyl]amino]-2,2-dimethyl-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[[4-(hydroxymethyl)-5-methylfuran-2-carbonyl]amino]-2,2-dimethyl-3-phenylpropanoate?
The canonical SMILES for methyl 3-[[4-(hydroxymethyl)-5-methylfuran-2-carbonyl]amino]-2,2-dimethyl-3-phenylpropanoate is COC(=O)C(C)(C)C(NC(=O)c1cc(CO)c(C)o1)c1ccccc1.
What is the InChIKey of methyl 3-[[4-(hydroxymethyl)-5-methylfuran-2-carbonyl]amino]-2,2-dimethyl-3-phenylpropanoate?
The InChIKey is TVBAQZLLUQLXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-12-14(11-21)10-15(25-12)17(22)20-16(13-8-6-5-7-9-13)19(2,3)18(23)24-4/h5-10,16,21H,11H2,1-4H3,(H,20,22).
What are the key properties of methyl 3-[[4-(hydroxymethyl)-5-methylfuran-2-carbonyl]amino]-2,2-dimethyl-3-phenylpropanoate?
methyl 3-[[4-(hydroxymethyl)-5-methylfuran-2-carbonyl]amino]-2,2-dimethyl-3-phenylpropanoate has a molecular weight of 345.40 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(hydroxymethyl)-5-methylfuran-2-carbonyl]amino]-2,2-dimethyl-3-phenylpropanoate is sourced from PubChem (CID 138031433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).