5-[methyl-[(2S)-2-phenylpropyl]carbamoyl]furan-2-carboxylic acid

C16H17NO4 — CID 99851700

IUPAC5-[methyl-[(2S)-2-phenylpropyl]carbamoyl]furan-2-carboxylic acid
SMILESC[C@H](CN(C)C(=O)c1ccc(C(=O)O)o1)c1ccccc1
InChIInChI=1S/C16H17NO4/c1-11(12-6-4-3-5-7-12)10-17(2)15(18)13-8-9-14(21-13)16(19)20/h3-9,11H,10H2,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyVCLZNYRBUPEJEZ-LLVKDONJSA-N
MW287.32 g/mol
LogP2.85
Rot. Bonds5

About 5-[methyl-[(2S)-2-phenylpropyl]carbamoyl]furan-2-carboxylic acid

5-[methyl-[(2S)-2-phenylpropyl]carbamoyl]furan-2-carboxylic acid (PubChem CID 99851700) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-[methyl-[(2S)-2-phenylpropyl]carbamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[methyl-[(2S)-2-phenylpropyl]carbamoyl]furan-2-carboxylic acid
PubChem CID99851700
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name5-[methyl-[(2S)-2-phenylpropyl]carbamoyl]furan-2-carboxylic acid
SMILESC[C@H](CN(C)C(=O)c1ccc(C(=O)O)o1)c1ccccc1
InChIInChI=1S/C16H17NO4/c1-11(12-6-4-3-5-7-12)10-17(2)15(18)13-8-9-14(21-13)16(19)20/h3-9,11H,10H2,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyVCLZNYRBUPEJEZ-LLVKDONJSA-N
XLogP2.85
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]furan-2-carboxylic acid
CID 103932710
N-methyl-N-(2-phenylpropyl)but-3-enamide
CID 143446604
4-bromo-N-methyl-N-[(2S)-2-phenylpropyl]-1H-pyrazole-5-carboxamide
CID 96516992
N-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(2R)-2-phenylpropyl]benzamide
CID 95906928
(2R)-N,N-dimethyl-2-phenylpropan-1-amine
CID 59474206
N-methyl-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-N-[(2R)-2-phenylpropyl]pyridine-3-carboxamide
CID 92635837
N-methyl-2-(methylsulfamoyl)-N-(2-phenylpropyl)acetamide
CID 71974926
methyl 5-[methyl-[(2S)-2-phenylpropyl]sulfamoyl]furan-2-carboxylate
CID 95319371
1-[2-(dimethylamino)-2-oxoethyl]-N-methyl-2-oxo-N-(2-phenylpropyl)pyridine-3-carboxamide
CID 110246860
2-N,5-N-dimethyl-2-N,5-N-diphenylfuran-2,5-dicarboxamide
CID 154862775
N-[2-(3,4-dichlorophenyl)propyl]-N-methylbenzamide
CID 22405750
1-ethyl-1-methyl-3-[(2S)-2-phenylpropyl]urea
CID 97028200

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[(2S)-2-phenylpropyl]carbamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-[methyl-[(2S)-2-phenylpropyl]carbamoyl]furan-2-carboxylic acid (CID 99851700) is 5-[methyl-[(2S)-2-phenylpropyl]carbamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[methyl-[(2S)-2-phenylpropyl]carbamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[methyl-[(2S)-2-phenylpropyl]carbamoyl]furan-2-carboxylic acid is C[C@H](CN(C)C(=O)c1ccc(C(=O)O)o1)c1ccccc1.
What is the InChIKey of 5-[methyl-[(2S)-2-phenylpropyl]carbamoyl]furan-2-carboxylic acid?
The InChIKey is VCLZNYRBUPEJEZ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17NO4/c1-11(12-6-4-3-5-7-12)10-17(2)15(18)13-8-9-14(21-13)16(19)20/h3-9,11H,10H2,1-2H3,(H,19,20)/t11-/m1/s1.
What are the key properties of 5-[methyl-[(2S)-2-phenylpropyl]carbamoyl]furan-2-carboxylic acid?
5-[methyl-[(2S)-2-phenylpropyl]carbamoyl]furan-2-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[(2S)-2-phenylpropyl]carbamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 99851700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).