(2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid

C32H34FN3O7S — CID 66843029

IUPAC(2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CNC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccccc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C32H34FN3O7S/c1-19(2)28(32(41)42)35-26(38)16-34-27(39)17-43-24-14-8-21(9-15-24)29-30(44-18-25(37)20-6-4-3-5-7-20)31(40)36(29)23-12-10-22(33)11-13-23/h3-15,19,25,28-30,37H,16-18H2,1-2H3,(H,34,39)(H,35,38)(H,41,42)/t25?,28-,29-,30-/m1/s1
InChIKeyDGUCWXKSJOLKIP-DXMHJJBSSA-N
MW623.70 g/mol
LogP3.47
Rot. Bonds14

About (2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid

(2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 66843029) has the molecular formula C32H34FN3O7S and a molecular weight of 623.70 g/mol. Its IUPAC name is (2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid
PubChem CID66843029
Molecular FormulaC32H34FN3O7S
Molecular Weight623.70 g/mol
Exact Mass623.21
IUPAC Name(2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CNC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccccc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C32H34FN3O7S/c1-19(2)28(32(41)42)35-26(38)16-34-27(39)17-43-24-14-8-21(9-15-24)29-30(44-18-25(37)20-6-4-3-5-7-20)31(40)36(29)23-12-10-22(33)11-13-23/h3-15,19,25,28-30,37H,16-18H2,1-2H3,(H,34,39)(H,35,38)(H,41,42)/t25?,28-,29-,30-/m1/s1
InChIKeyDGUCWXKSJOLKIP-DXMHJJBSSA-N
XLogP3.47
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.70
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-[[2-[4-[(3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 11787109
(2S,3S)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 66843071
(2S)-2-[[(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]-3-methylbutanoic acid
CID 66843108
2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid
CID 66842850
(2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-trimethylsilylpropanoic acid
CID 66847555
(2R)-2-cyclohexyl-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]acetic acid
CID 66843232
(2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 66842704
(2S)-2-[[(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid;(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid
CID 87177423
(2S)-2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
CID 90708152
(2R)-2-amino-3-ethyl-6-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-5-oxohexanoic acid
CID 67274110
(2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid
CID 67271359
(2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid
CID 66843126

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 66843029) is (2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CNC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccccc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is DGUCWXKSJOLKIP-DXMHJJBSSA-N. The full InChI is InChI=1S/C32H34FN3O7S/c1-19(2)28(32(41)42)35-26(38)16-34-27(39)17-43-24-14-8-21(9-15-24)29-30(44-18-25(37)20-6-4-3-5-7-20)31(40)36(29)23-12-10-22(33)11-13-23/h3-15,19,25,28-30,37H,16-18H2,1-2H3,(H,34,39)(H,35,38)(H,41,42)/t25?,28-,29-,30-/m1/s1.
What are the key properties of (2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid?
(2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 623.70 g/mol, XLogP of 3.47, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 66843029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).