3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid

C20H18ClN3O6 — CID 54703665

IUPAC3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid
SMILESO=C(O)CC(NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O)c1ccco1
InChIInChI=1S/C20H18ClN3O6/c21-13-5-2-1-4-12(13)11-24-8-7-15(25)18(19(24)28)23-20(29)22-14(10-17(26)27)16-6-3-9-30-16/h1-9,14,25H,10-11H2,(H,26,27)(H2,22,23,29)
InChIKeyRZBIFOPZSPHRDH-UHFFFAOYSA-N
MW431.83 g/mol
LogP3.19
Rot. Bonds7

About 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid

3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid (PubChem CID 54703665) has the molecular formula C20H18ClN3O6 and a molecular weight of 431.83 g/mol. Its IUPAC name is 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid
PubChem CID54703665
Molecular FormulaC20H18ClN3O6
Molecular Weight431.83 g/mol
Exact Mass431.09
IUPAC Name3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid
SMILESO=C(O)CC(NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O)c1ccco1
InChIInChI=1S/C20H18ClN3O6/c21-13-5-2-1-4-12(13)11-24-8-7-15(25)18(19(24)28)23-20(29)22-14(10-17(26)27)16-6-3-9-30-16/h1-9,14,25H,10-11H2,(H,26,27)(H2,22,23,29)
InChIKeyRZBIFOPZSPHRDH-UHFFFAOYSA-N
XLogP3.19
TPSA133.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid
CID 54703641
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methoxyphenyl)propanoic acid
CID 57318985
(3R)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-4-naphthalen-1-ylbutanoic acid
CID 66768689
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 66768240
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid
CID 66768742
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid
CID 66768392
3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid
CID 54703631
3-[4-(aminomethyl)phenyl]-3-[[1-[(2-chlorophenyl)methyl]-4-ethyl-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
CID 151938683
3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 10206153
(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768877
(3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768346
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid
CID 66768895

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid?
The IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid (CID 54703665) is 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid.
What is the SMILES notation for 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid?
The canonical SMILES for 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid is O=C(O)CC(NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O)c1ccco1.
What is the InChIKey of 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid?
The InChIKey is RZBIFOPZSPHRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O6/c21-13-5-2-1-4-12(13)11-24-8-7-15(25)18(19(24)28)23-20(29)22-14(10-17(26)27)16-6-3-9-30-16/h1-9,14,25H,10-11H2,(H,26,27)(H2,22,23,29).
What are the key properties of 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid?
3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid has a molecular weight of 431.83 g/mol, XLogP of 3.19, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid is sourced from PubChem (CID 54703665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).