(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid

C23H20ClF2N3O6 — CID 66768322

IUPAC(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H20ClF2N3O6/c24-16-4-2-1-3-14(16)12-29-10-9-18(30)20(21(29)33)28-23(34)27-17(11-19(31)32)13-5-7-15(8-6-13)35-22(25)26/h1-10,17,22,30H,11-12H2,(H,31,32)(H2,27,28,34)/t17-/m0/s1
InChIKeyFPNJDZFBBWMHPX-KRWDZBQOSA-N
MW507.88 g/mol
LogP4.19
Rot. Bonds9

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid (PubChem CID 66768322) has the molecular formula C23H20ClF2N3O6 and a molecular weight of 507.88 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid
PubChem CID66768322
Molecular FormulaC23H20ClF2N3O6
Molecular Weight507.88 g/mol
Exact Mass507.10
IUPAC Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H20ClF2N3O6/c24-16-4-2-1-3-14(16)12-29-10-9-18(30)20(21(29)33)28-23(34)27-17(11-19(31)32)13-5-7-15(8-6-13)35-22(25)26/h1-10,17,22,30H,11-12H2,(H,31,32)(H2,27,28,34)/t17-/m0/s1
InChIKeyFPNJDZFBBWMHPX-KRWDZBQOSA-N
XLogP4.19
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.88
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-4-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-chloro-6-fluorobenzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenylethylamino}butyric Acid
CID 25156943
US11014963, Example 105
CID 137365759
US11014963, Example 103
CID 137365813
2-[5-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxopyridin-1-yl]acetic acid
CID 145361338
US11014963, Example 30
CID 162369437
US11014963, Example 30
CID 162369437
3-[(2-Chlorophenyl)carbonylamino]-3-(4-methoxyphenyl)propanoic acid
CID 3621492
2-[4-(4-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-[(4-methoxyphenyl)methyl]acetamide
CID 91894875
2-[4-(2-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-[(4-methoxyphenyl)methyl]acetamide
CID 91894926
2-[4-(4-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-[(4-methoxyphenyl)methyl]acetamide
CID 91894875
2-[4-(2-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-[(4-methoxyphenyl)methyl]acetamide
CID 91894926
(3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid
CID 10303009

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid (CID 66768322) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid is O=C(O)C[C@H](NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid?
The InChIKey is FPNJDZFBBWMHPX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20ClF2N3O6/c24-16-4-2-1-3-14(16)12-29-10-9-18(30)20(21(29)33)28-23(34)27-17(11-19(31)32)13-5-7-15(8-6-13)35-22(25)26/h1-10,17,22,30H,11-12H2,(H,31,32)(H2,27,28,34)/t17-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid?
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid has a molecular weight of 507.88 g/mol, XLogP of 4.19, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 66768322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).