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

C25H27N3O7 — CID 135366374

IUPAC(3S)-3-[3-(2,5-dimethoxyphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCOc1ccc(OC)c(-c2cccc([C@H](CC(=O)O)NC(=O)Nc3c(O)c(C)cn(C)c3=O)c2)c1
InChIInChI=1S/C25H27N3O7/c1-14-13-28(2)24(32)22(23(14)31)27-25(33)26-19(12-21(29)30)16-7-5-6-15(10-16)18-11-17(34-3)8-9-20(18)35-4/h5-11,13,19,31H,12H2,1-4H3,(H,29,30)(H2,26,27,33)/t19-/m0/s1
InChIKeyWHCPRRKRVVVJGK-IBGZPJMESA-N
MW481.51 g/mol
LogP3.42
Rot. Bonds8

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

(3S)-3-[3-(2,5-dimethoxyphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 135366374) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is (3S)-3-[3-(2,5-dimethoxyphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(2,5-dimethoxyphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID135366374
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name(3S)-3-[3-(2,5-dimethoxyphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCOc1ccc(OC)c(-c2cccc([C@H](CC(=O)O)NC(=O)Nc3c(O)c(C)cn(C)c3=O)c2)c1
InChIInChI=1S/C25H27N3O7/c1-14-13-28(2)24(32)22(23(14)31)27-25(33)26-19(12-21(29)30)16-7-5-6-15(10-16)18-11-17(34-3)8-9-20(18)35-4/h5-11,13,19,31H,12H2,1-4H3,(H,29,30)(H2,26,27,33)/t19-/m0/s1
InChIKeyWHCPRRKRVVVJGK-IBGZPJMESA-N
XLogP3.42
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenyl)phenyl]propanoic acid
CID 135366360
3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366404
(3S)-3-[3-(3,5-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135365813
(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[4-methoxy-3-(3-methoxyphenyl)phenyl]propanoic acid
CID 135366538
3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methoxy-5-(2-methylphenyl)phenyl]propanoic acid
CID 175002180
(3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366498
(3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 135366426
3-[3-(4-fluoro-3-methylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366264
3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid
CID 135365840
3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-4-(1,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 135366995
ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 140935845
(3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoic acid
CID 135366862

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2,5-dimethoxyphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-[3-(2,5-dimethoxyphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 135366374) is (3S)-3-[3-(2,5-dimethoxyphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-[3-(2,5-dimethoxyphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-[3-(2,5-dimethoxyphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is COc1ccc(OC)c(-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-(2,5-dimethoxyphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is WHCPRRKRVVVJGK-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27N3O7/c1-14-13-28(2)24(32)22(23(14)31)27-25(33)26-19(12-21(29)30)16-7-5-6-15(10-16)18-11-17(34-3)8-9-20(18)35-4/h5-11,13,19,31H,12H2,1-4H3,(H,29,30)(H2,26,27,33)/t19-/m0/s1.
What are the key properties of (3S)-3-[3-(2,5-dimethoxyphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
(3S)-3-[3-(2,5-dimethoxyphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 481.51 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(2,5-dimethoxyphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 135366374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).