tert-butyl 3-[4-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate

C27H29F2N3O5 — CID 175005296

IUPACtert-butyl 3-[4-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
SMILESCc1cc(O)c(NC(=O)NC(CC(=O)OC(C)(C)C)c2ccc(-c3ccc(F)cc3F)cc2)c(=O)n1C
InChIInChI=1S/C27H29F2N3O5/c1-15-12-22(33)24(25(35)32(15)5)31-26(36)30-21(14-23(34)37-27(2,3)4)17-8-6-16(7-9-17)19-11-10-18(28)13-20(19)29/h6-13,21,33H,14H2,1-5H3,(H2,30,31,36)
InChIKeyPNXBSYQYYQYKEA-UHFFFAOYSA-N
MW513.54 g/mol
LogP4.94
Rot. Bonds6

About tert-butyl 3-[4-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate

tert-butyl 3-[4-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate (PubChem CID 175005296) has the molecular formula C27H29F2N3O5 and a molecular weight of 513.54 g/mol. Its IUPAC name is tert-butyl 3-[4-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
PubChem CID175005296
Molecular FormulaC27H29F2N3O5
Molecular Weight513.54 g/mol
Exact Mass513.21
IUPAC Nametert-butyl 3-[4-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
SMILESCc1cc(O)c(NC(=O)NC(CC(=O)OC(C)(C)C)c2ccc(-c3ccc(F)cc3F)cc2)c(=O)n1C
InChIInChI=1S/C27H29F2N3O5/c1-15-12-22(33)24(25(35)32(15)5)31-26(36)30-21(14-23(34)37-27(2,3)4)17-8-6-16(7-9-17)19-11-10-18(28)13-20(19)29/h6-13,21,33H,14H2,1-5H3,(H2,30,31,36)
InChIKeyPNXBSYQYYQYKEA-UHFFFAOYSA-N
XLogP4.94
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoate
CID 175005295
ethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate
CID 140935864
disodium;(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 140935781
(3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoic acid
CID 135366862
3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366565
(3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135365940
3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135365943
3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
CID 135366268
ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 175563162
ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methoxy-5-(3-methoxyphenyl)phenyl]propanoate
CID 175563139
ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-methyl-5-thiophen-3-ylthiophen-2-yl)propanoate
CID 175563080

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?
The IUPAC name of tert-butyl 3-[4-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate (CID 175005296) is tert-butyl 3-[4-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[4-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?
The canonical SMILES for tert-butyl 3-[4-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate is Cc1cc(O)c(NC(=O)NC(CC(=O)OC(C)(C)C)c2ccc(-c3ccc(F)cc3F)cc2)c(=O)n1C.
What is the InChIKey of tert-butyl 3-[4-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?
The InChIKey is PNXBSYQYYQYKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O5/c1-15-12-22(33)24(25(35)32(15)5)31-26(36)30-21(14-23(34)37-27(2,3)4)17-8-6-16(7-9-17)19-11-10-18(28)13-20(19)29/h6-13,21,33H,14H2,1-5H3,(H2,30,31,36).
What are the key properties of tert-butyl 3-[4-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?
tert-butyl 3-[4-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate has a molecular weight of 513.54 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate is sourced from PubChem (CID 175005296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).