3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid

C22H22ClN3O6 — CID 54703631

IUPAC3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)Nc2c(O)c(C)cn(Cc3ccccc3Cl)c2=O)o1
InChIInChI=1S/C22H22ClN3O6/c1-12-10-26(11-14-5-3-4-6-15(14)23)21(30)19(20(12)29)25-22(31)24-16(9-18(27)28)17-8-7-13(2)32-17/h3-8,10,16,29H,9,11H2,1-2H3,(H,27,28)(H2,24,25,31)
InChIKeyIOVVBTMNSLJDHS-UHFFFAOYSA-N
MW459.89 g/mol
LogP3.80
Rot. Bonds7

About 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid

3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid (PubChem CID 54703631) has the molecular formula C22H22ClN3O6 and a molecular weight of 459.89 g/mol. Its IUPAC name is 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid
PubChem CID54703631
Molecular FormulaC22H22ClN3O6
Molecular Weight459.89 g/mol
Exact Mass459.12
IUPAC Name3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)Nc2c(O)c(C)cn(Cc3ccccc3Cl)c2=O)o1
InChIInChI=1S/C22H22ClN3O6/c1-12-10-26(11-14-5-3-4-6-15(14)23)21(30)19(20(12)29)25-22(31)24-16(9-18(27)28)17-8-7-13(2)32-17/h3-8,10,16,29H,9,11H2,1-2H3,(H,27,28)(H2,24,25,31)
InChIKeyIOVVBTMNSLJDHS-UHFFFAOYSA-N
XLogP3.80
TPSA133.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxyphenyl)propanoic acid
CID 66768116
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid
CID 66768895
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-ethylphenyl)propanoic acid
CID 66768882
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid
CID 54710567
3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid
CID 54703665
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768101
3-[3-[(2-chlorophenyl)methyl]phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135367350
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid
CID 66768040
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid
CID 66768742
3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid
CID 54703641
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]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methoxyphenyl)propanoic acid
CID 57318985

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid?
The IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid (CID 54703631) is 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid.
What is the SMILES notation for 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid?
The canonical SMILES for 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)Nc2c(O)c(C)cn(Cc3ccccc3Cl)c2=O)o1.
What is the InChIKey of 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid?
The InChIKey is IOVVBTMNSLJDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O6/c1-12-10-26(11-14-5-3-4-6-15(14)23)21(30)19(20(12)29)25-22(31)24-16(9-18(27)28)17-8-7-13(2)32-17/h3-8,10,16,29H,9,11H2,1-2H3,(H,27,28)(H2,24,25,31).
What are the key properties of 3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid?
3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid has a molecular weight of 459.89 g/mol, XLogP of 3.80, 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-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid is sourced from PubChem (CID 54703631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).