(2S)-3-hydroxy-2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid

C36H35N3O8S — CID 87176287

IUPAC(2S)-3-hydroxy-2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid
SMILESO=C(COc1ccc([C@@H]2[C@@H](SCC(O)c3ccccc3)C(=O)N2c2ccccc2)cc1)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)c1ccccc1
InChIInChI=1S/C36H35N3O8S/c40-20-28(36(45)46)37-34(43)31(24-12-6-2-7-13-24)38-30(42)21-47-27-18-16-25(17-19-27)32-33(35(44)39(32)26-14-8-3-9-15-26)48-22-29(41)23-10-4-1-5-11-23/h1-19,28-29,31-33,40-41H,20-22H2,(H,37,43)(H,38,42)(H,45,46)/t28-,29?,31+,32+,33+/m0/s1
InChIKeyKDOGSXHNHBYWBI-PHWANEDSSA-N
MW669.76 g/mol
LogP3.41
Rot. Bonds15

About (2S)-3-hydroxy-2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid (PubChem CID 87176287) has the molecular formula C36H35N3O8S and a molecular weight of 669.76 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid
PubChem CID87176287
Molecular FormulaC36H35N3O8S
Molecular Weight669.76 g/mol
Exact Mass669.21
IUPAC Name(2S)-3-hydroxy-2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid
SMILESO=C(COc1ccc([C@@H]2[C@@H](SCC(O)c3ccccc3)C(=O)N2c2ccccc2)cc1)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)c1ccccc1
InChIInChI=1S/C36H35N3O8S/c40-20-28(36(45)46)37-34(43)31(24-12-6-2-7-13-24)38-30(42)21-47-27-18-16-25(17-19-27)32-33(35(44)39(32)26-14-8-3-9-15-26)48-22-29(41)23-10-4-1-5-11-23/h1-19,28-29,31-33,40-41H,20-22H2,(H,37,43)(H,38,42)(H,45,46)/t28-,29?,31+,32+,33+/m0/s1
InChIKeyKDOGSXHNHBYWBI-PHWANEDSSA-N
XLogP3.41
TPSA165.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.76
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-3-hydroxy-2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
CID 86641026
(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
(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
(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-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 66842785
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-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 66843029
(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-[[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
(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
(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
2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 77195334

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid (CID 87176287) is (2S)-3-hydroxy-2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid is O=C(COc1ccc([C@@H]2[C@@H](SCC(O)c3ccccc3)C(=O)N2c2ccccc2)cc1)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-3-hydroxy-2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid?
The InChIKey is KDOGSXHNHBYWBI-PHWANEDSSA-N. The full InChI is InChI=1S/C36H35N3O8S/c40-20-28(36(45)46)37-34(43)31(24-12-6-2-7-13-24)38-30(42)21-47-27-18-16-25(17-19-27)32-33(35(44)39(32)26-14-8-3-9-15-26)48-22-29(41)23-10-4-1-5-11-23/h1-19,28-29,31-33,40-41H,20-22H2,(H,37,43)(H,38,42)(H,45,46)/t28-,29?,31+,32+,33+/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid has a molecular weight of 669.76 g/mol, XLogP of 3.41, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid is sourced from PubChem (CID 87176287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).