2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid

C17H17NO5 — CID 3667995

IUPAC2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCc1cc(=O)oc(C)c1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H17NO5/c1-10-8-14(19)23-11(2)15(10)16(20)18-13(17(21)22)9-12-6-4-3-5-7-12/h3-8,13H,9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyBZFGXOPHQDZQOB-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.68
Rot. Bonds5

About 2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid

2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 3667995) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID3667995
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCc1cc(=O)oc(C)c1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H17NO5/c1-10-8-14(19)23-11(2)15(10)16(20)18-13(17(21)22)9-12-6-4-3-5-7-12/h3-8,13H,9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyBZFGXOPHQDZQOB-UHFFFAOYSA-N
XLogP1.68
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid
CID 801853
(2R)-2-[[4-(dimethylsulfamoyl)-5-methylfuran-2-carbonyl]amino]-3-phenylpropanoic acid
CID 119367357
acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 174997492
(2S)-2-[(3-methylfuran-2-carbonyl)amino]-3-phenylpropanoic acid
CID 30049147
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43170130
2-[(2,3-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 16786218
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 139981275
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
(2S)-2-[(6-methylpyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 30075662

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid (CID 3667995) is 2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid is Cc1cc(=O)oc(C)c1C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is BZFGXOPHQDZQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-10-8-14(19)23-11(2)15(10)16(20)18-13(17(21)22)9-12-6-4-3-5-7-12/h3-8,13H,9H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid?
2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 315.33 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 3667995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).