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

C17H17NO5 — CID 906939

IUPAC(2S)-2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCc1cc(=O)oc(C)c1C(=O)N[C@@H](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)/t13-/m0/s1
InChIKeyBZFGXOPHQDZQOB-ZDUSSCGKSA-N
MW315.33 g/mol
LogP1.68
Rot. Bonds5

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

(2S)-2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 906939) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is (2S)-2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID906939
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name(2S)-2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCc1cc(=O)oc(C)c1C(=O)N[C@@H](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)/t13-/m0/s1
InChIKeyBZFGXOPHQDZQOB-ZDUSSCGKSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid (CID 906939) is (2S)-2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid is Cc1cc(=O)oc(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is BZFGXOPHQDZQOB-ZDUSSCGKSA-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)/t13-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid?
(2S)-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 (2S)-2-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 906939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).