ethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate

C24H23F2N3O5 — CID 140935864

IUPACethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1c(O)cc(C)[nH]c1=O)c1cccc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C24H23F2N3O5/c1-3-34-21(31)12-19(28-24(33)29-22-20(30)9-13(2)27-23(22)32)15-6-4-5-14(10-15)17-8-7-16(25)11-18(17)26/h4-11,19H,3,12H2,1-2H3,(H2,27,30,32)(H2,28,29,33)/t19-/m0/s1
InChIKeyRWBJRLNQNAGWNV-IBGZPJMESA-N
MW471.46 g/mol
LogP4.15
Rot. Bonds7

About ethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate

ethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate (PubChem CID 140935864) has the molecular formula C24H23F2N3O5 and a molecular weight of 471.46 g/mol. Its IUPAC name is ethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate
PubChem CID140935864
Molecular FormulaC24H23F2N3O5
Molecular Weight471.46 g/mol
Exact Mass471.16
IUPAC Nameethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1c(O)cc(C)[nH]c1=O)c1cccc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C24H23F2N3O5/c1-3-34-21(31)12-19(28-24(33)29-22-20(30)9-13(2)27-23(22)32)15-6-4-5-14(10-15)17-8-7-16(25)11-18(17)26/h4-11,19H,3,12H2,1-2H3,(H2,27,30,32)(H2,28,29,33)/t19-/m0/s1
InChIKeyRWBJRLNQNAGWNV-IBGZPJMESA-N
XLogP4.15
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 140935657
tert-butyl 3-[4-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 175005296
ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenylphenyl)propanoate
CID 140935676
(3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid
CID 135365793
ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methoxy-5-(3-methoxyphenyl)phenyl]propanoate
CID 175563139
ethyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 140935845
ethyl (3S)-3-[(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)carbamoylamino]-3-phenylpropanoate
CID 92896277
(3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366498
ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 175563162
ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 95793166
ethyl 3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 71692313
ethyl (3S)-3-(3-aminophenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 140935682

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate?
The IUPAC name of ethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate (CID 140935864) is ethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate.
What is the SMILES notation for ethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate?
The canonical SMILES for ethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate is CCOC(=O)C[C@H](NC(=O)Nc1c(O)cc(C)[nH]c1=O)c1cccc(-c2ccc(F)cc2F)c1.
What is the InChIKey of ethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate?
The InChIKey is RWBJRLNQNAGWNV-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23F2N3O5/c1-3-34-21(31)12-19(28-24(33)29-22-20(30)9-13(2)27-23(22)32)15-6-4-5-14(10-15)17-8-7-16(25)11-18(17)26/h4-11,19H,3,12H2,1-2H3,(H2,27,30,32)(H2,28,29,33)/t19-/m0/s1.
What are the key properties of ethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate?
ethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate has a molecular weight of 471.46 g/mol, XLogP of 4.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate is sourced from PubChem (CID 140935864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).