ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoate

C25H27N3O7 — CID 138506575

IUPACethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1c(O)ccn(C)c1=O)c1cccc(Oc2ccccc2OC)c1
InChIInChI=1S/C25H27N3O7/c1-4-34-22(30)15-18(26-25(32)27-23-19(29)12-13-28(2)24(23)31)16-8-7-9-17(14-16)35-21-11-6-5-10-20(21)33-3/h5-14,18,29H,4,15H2,1-3H3,(H2,26,27,32)/t18-/m0/s1
InChIKeyAHIKAUDAJSREDV-SFHVURJKSA-N
MW481.51 g/mol
LogP3.71
Rot. Bonds9

About ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoate

ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoate (PubChem CID 138506575) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoate
PubChem CID138506575
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Nameethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1c(O)ccn(C)c1=O)c1cccc(Oc2ccccc2OC)c1
InChIInChI=1S/C25H27N3O7/c1-4-34-22(30)15-18(26-25(32)27-23-19(29)12-13-28(2)24(23)31)16-8-7-9-17(14-16)35-21-11-6-5-10-20(21)33-3/h5-14,18,29H,4,15H2,1-3H3,(H2,26,27,32)/t18-/m0/s1
InChIKeyAHIKAUDAJSREDV-SFHVURJKSA-N
XLogP3.71
TPSA128.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid
CID 135366811
ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate
CID 138506613
ethyl 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[4-(3-methoxyphenoxy)phenyl]propanoate
CID 142472208
ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenylphenyl)propanoate
CID 140935676
ethyl (3S)-3-(3-aminophenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 140935682
ethyl 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoate
CID 175562776
ethyl 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate
CID 175492585
ethyl (3S)-3-[3-(3-chlorophenyl)-4-methoxyphenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 140935630
(3S)-3-[3-(2-chlorophenoxy)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoic acid
CID 159862423
ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-(3-methoxyphenyl)thiophen-2-yl]propanoate
CID 140935769
ethyl 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[4-[(2-methylphenyl)methyl]phenyl]propanoate
CID 175492613
(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[4-methoxy-3-(3-methoxyphenyl)phenyl]propanoic acid
CID 135366538

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoate (CID 138506575) is ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoate is CCOC(=O)C[C@H](NC(=O)Nc1c(O)ccn(C)c1=O)c1cccc(Oc2ccccc2OC)c1.
What is the InChIKey of ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoate?
The InChIKey is AHIKAUDAJSREDV-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-4-34-22(30)15-18(26-25(32)27-23-19(29)12-13-28(2)24(23)31)16-8-7-9-17(14-16)35-21-11-6-5-10-20(21)33-3/h5-14,18,29H,4,15H2,1-3H3,(H2,26,27,32)/t18-/m0/s1.
What are the key properties of ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoate?
ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoate has a molecular weight of 481.51 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoate is sourced from PubChem (CID 138506575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).