(3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

C25H27N3O5 — CID 135365813

IUPAC(3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCc1cc(C)cc(-c2cccc([C@H](CC(=O)O)NC(=O)Nc3c(O)c(C)cn(C)c3=O)c2)c1
InChIInChI=1S/C25H27N3O5/c1-14-8-15(2)10-19(9-14)17-6-5-7-18(11-17)20(12-21(29)30)26-25(33)27-22-23(31)16(3)13-28(4)24(22)32/h5-11,13,20,31H,12H2,1-4H3,(H,29,30)(H2,26,27,33)/t20-/m0/s1
InChIKeyNFYNYOCZUYARFT-FQEVSTJZSA-N
MW449.51 g/mol
LogP4.02
Rot. Bonds6

About (3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

(3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 135365813) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID135365813
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCc1cc(C)cc(-c2cccc([C@H](CC(=O)O)NC(=O)Nc3c(O)c(C)cn(C)c3=O)c2)c1
InChIInChI=1S/C25H27N3O5/c1-14-8-15(2)10-19(9-14)17-6-5-7-18(11-17)20(12-21(29)30)26-25(33)27-22-23(31)16(3)13-28(4)24(22)32/h5-11,13,20,31H,12H2,1-4H3,(H,29,30)(H2,26,27,33)/t20-/m0/s1
InChIKeyNFYNYOCZUYARFT-FQEVSTJZSA-N
XLogP4.02
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 135365813) is (3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is Cc1cc(C)cc(-c2cccc([C@H](CC(=O)O)NC(=O)Nc3c(O)c(C)cn(C)c3=O)c2)c1.
What is the InChIKey of (3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is NFYNYOCZUYARFT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-14-8-15(2)10-19(9-14)17-6-5-7-18(11-17)20(12-21(29)30)26-25(33)27-22-23(31)16(3)13-28(4)24(22)32/h5-11,13,20,31H,12H2,1-4H3,(H,29,30)(H2,26,27,33)/t20-/m0/s1.
What are the key properties of (3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
(3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 449.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 135365813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).