(3R)-3-benzyl-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C27H23F2N3O4S — CID 67210673

IUPAC(3R)-3-benzyl-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(F)cc2-c2nc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)sc2F)cn1
InChIInChI=1S/C27H23F2N3O4S/c1-32(26(35)18(13-23(33)34)12-16-6-4-3-5-7-16)27-31-24(25(29)37-27)21-14-19(28)9-10-20(21)17-8-11-22(36-2)30-15-17/h3-11,14-15,18H,12-13H2,1-2H3,(H,33,34)/t18-/m1/s1
InChIKeyDECMPYBVWCRLCU-GOSISDBHSA-N
MW523.56 g/mol
LogP5.46
Rot. Bonds9

About (3R)-3-benzyl-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67210673) has the molecular formula C27H23F2N3O4S and a molecular weight of 523.56 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID67210673
Molecular FormulaC27H23F2N3O4S
Molecular Weight523.56 g/mol
Exact Mass523.14
IUPAC Name(3R)-3-benzyl-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(F)cc2-c2nc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)sc2F)cn1
InChIInChI=1S/C27H23F2N3O4S/c1-32(26(35)18(13-23(33)34)12-16-6-4-3-5-7-16)27-31-24(25(29)37-27)21-14-19(28)9-10-20(21)17-8-11-22(36-2)30-15-17/h3-11,14-15,18H,12-13H2,1-2H3,(H,33,34)/t18-/m1/s1
InChIKeyDECMPYBVWCRLCU-GOSISDBHSA-N
XLogP5.46
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-benzyl-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209955
(3R)-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
CID 67210083
3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67392225
(3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67260979
3-benzyl-4-[[5-fluoro-4-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67392859
3-benzyl-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67391588
3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209946
3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209870
3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209714
(3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67393673
(3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67210076
(3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67392299

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67210673) is (3R)-3-benzyl-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is COc1ccc(-c2ccc(F)cc2-c2nc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)sc2F)cn1.
What is the InChIKey of (3R)-3-benzyl-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is DECMPYBVWCRLCU-GOSISDBHSA-N. The full InChI is InChI=1S/C27H23F2N3O4S/c1-32(26(35)18(13-23(33)34)12-16-6-4-3-5-7-16)27-31-24(25(29)37-27)21-14-19(28)9-10-20(21)17-8-11-22(36-2)30-15-17/h3-11,14-15,18H,12-13H2,1-2H3,(H,33,34)/t18-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 523.56 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67210673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).