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

C35H33N3O7S — CID 86641026

IUPAC2-[[(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
SMILESO=C(O)CNC(=O)[C@H](NC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccccc3)C(=O)N2c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C35H33N3O7S/c39-28(23-10-4-1-5-11-23)22-46-33-32(38(35(33)44)26-14-8-3-9-15-26)25-16-18-27(19-17-25)45-21-29(40)37-31(24-12-6-2-7-13-24)34(43)36-20-30(41)42/h1-19,28,31-33,39H,20-22H2,(H,36,43)(H,37,40)(H,41,42)/t28?,31-,32-,33-/m1/s1
InChIKeyFBGLZPSALSYQLV-PAJCWUCSSA-N
MW639.73 g/mol
LogP4.05
Rot. Bonds14

About 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

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 (PubChem CID 86641026) has the molecular formula C35H33N3O7S and a molecular weight of 639.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID86641026
Molecular FormulaC35H33N3O7S
Molecular Weight639.73 g/mol
Exact Mass639.20
IUPAC Name2-[[(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
SMILESO=C(O)CNC(=O)[C@H](NC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccccc3)C(=O)N2c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C35H33N3O7S/c39-28(23-10-4-1-5-11-23)22-46-33-32(38(35(33)44)26-14-8-3-9-15-26)25-16-18-27(19-17-25)45-21-29(40)37-31(24-12-6-2-7-13-24)34(43)36-20-30(41)42/h1-19,28,31-33,39H,20-22H2,(H,36,43)(H,37,40)(H,41,42)/t28?,31-,32-,33-/m1/s1
InChIKeyFBGLZPSALSYQLV-PAJCWUCSSA-N
XLogP4.05
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.73
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CNC(=O)[C@H](NC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccccc3)C(=O)N2c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is FBGLZPSALSYQLV-PAJCWUCSSA-N. The full InChI is InChI=1S/C35H33N3O7S/c39-28(23-10-4-1-5-11-23)22-46-33-32(38(35(33)44)26-14-8-3-9-15-26)25-16-18-27(19-17-25)45-21-29(40)37-31(24-12-6-2-7-13-24)34(43)36-20-30(41)42/h1-19,28,31-33,39H,20-22H2,(H,36,43)(H,37,40)(H,41,42)/t28?,31-,32-,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 639.73 g/mol, XLogP of 4.05, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86641026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).