(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

C33H36FN3O8S — CID 11787109

IUPAC(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
SMILESCOc1ccc(C(O)CS[C@H]2C(=O)N(c3ccc(F)cc3)C2c2ccc(OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C33H36FN3O8S/c1-19(2)29(33(42)43)36-27(39)16-35-28(40)17-45-25-14-6-21(7-15-25)30-31(32(41)37(30)23-10-8-22(34)9-11-23)46-18-26(38)20-4-12-24(44-3)13-5-20/h4-15,19,26,29-31,38H,16-18H2,1-3H3,(H,35,40)(H,36,39)(H,42,43)/t26?,29-,30?,31-/m1/s1
InChIKeyCGSPHYWGSPYEKF-JXQHJXCDSA-N
MW653.73 g/mol
LogP3.48
Rot. Bonds15

About (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

(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 (PubChem CID 11787109) has the molecular formula C33H36FN3O8S and a molecular weight of 653.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11787109
Molecular FormulaC33H36FN3O8S
Molecular Weight653.73 g/mol
Exact Mass653.22
IUPAC Name(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
SMILESCOc1ccc(C(O)CS[C@H]2C(=O)N(c3ccc(F)cc3)C2c2ccc(OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C33H36FN3O8S/c1-19(2)29(33(42)43)36-27(39)16-35-28(40)17-45-25-14-6-21(7-15-25)30-31(32(41)37(30)23-10-8-22(34)9-11-23)46-18-26(38)20-4-12-24(44-3)13-5-20/h4-15,19,26,29-31,38H,16-18H2,1-3H3,(H,35,40)(H,36,39)(H,42,43)/t26?,29-,30?,31-/m1/s1
InChIKeyCGSPHYWGSPYEKF-JXQHJXCDSA-N
XLogP3.48
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.73
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid
CID 77195354

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C(O)CS[C@H]2C(=O)N(c3ccc(F)cc3)C2c2ccc(OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is CGSPHYWGSPYEKF-JXQHJXCDSA-N. The full InChI is InChI=1S/C33H36FN3O8S/c1-19(2)29(33(42)43)36-27(39)16-35-28(40)17-45-25-14-6-21(7-15-25)30-31(32(41)37(30)23-10-8-22(34)9-11-23)46-18-26(38)20-4-12-24(44-3)13-5-20/h4-15,19,26,29-31,38H,16-18H2,1-3H3,(H,35,40)(H,36,39)(H,42,43)/t26?,29-,30?,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 653.73 g/mol, XLogP of 3.48, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11787109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).