2-[[3-acetyloxy-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxo-3-phenylsulfanylazetidine-2-carbonyl]amino]acetic acid

C31H32N2O8S — CID 139622078

IUPAC2-[[3-acetyloxy-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxo-3-phenylsulfanylazetidine-2-carbonyl]amino]acetic acid
SMILESCOc1ccc(CC(Cc2ccc(OC)cc2)N2C(=O)C(OC(C)=O)(Sc3ccccc3)C2C(=O)NCC(=O)O)cc1
InChIInChI=1S/C31H32N2O8S/c1-20(34)41-31(42-26-7-5-4-6-8-26)28(29(37)32-19-27(35)36)33(30(31)38)23(17-21-9-13-24(39-2)14-10-21)18-22-11-15-25(40-3)16-12-22/h4-16,23,28H,17-19H2,1-3H3,(H,32,37)(H,35,36)
InChIKeyJPPQQOMCVYFACJ-UHFFFAOYSA-N
MW592.67 g/mol
LogP3.32
Rot. Bonds13

About 2-[[3-acetyloxy-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxo-3-phenylsulfanylazetidine-2-carbonyl]amino]acetic acid

2-[[3-acetyloxy-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxo-3-phenylsulfanylazetidine-2-carbonyl]amino]acetic acid (PubChem CID 139622078) has the molecular formula C31H32N2O8S and a molecular weight of 592.67 g/mol. Its IUPAC name is 2-[[3-acetyloxy-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxo-3-phenylsulfanylazetidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-acetyloxy-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxo-3-phenylsulfanylazetidine-2-carbonyl]amino]acetic acid
PubChem CID139622078
Molecular FormulaC31H32N2O8S
Molecular Weight592.67 g/mol
Exact Mass592.19
IUPAC Name2-[[3-acetyloxy-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxo-3-phenylsulfanylazetidine-2-carbonyl]amino]acetic acid
SMILESCOc1ccc(CC(Cc2ccc(OC)cc2)N2C(=O)C(OC(C)=O)(Sc3ccccc3)C2C(=O)NCC(=O)O)cc1
InChIInChI=1S/C31H32N2O8S/c1-20(34)41-31(42-26-7-5-4-6-8-26)28(29(37)32-19-27(35)36)33(30(31)38)23(17-21-9-13-24(39-2)14-10-21)18-22-11-15-25(40-3)16-12-22/h4-16,23,28H,17-19H2,1-3H3,(H,32,37)(H,35,36)
InChIKeyJPPQQOMCVYFACJ-UHFFFAOYSA-N
XLogP3.32
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.67
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[3-acetyloxy-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxo-3-phenylsulfanylazetidine-2-carbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethyl-4-oxo-3-phenylsulfanylazetidine-2-carboxylate
CID 70502354
[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethenyl-4-oxoazetidin-2-yl] acetate
CID 57078408
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
[(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate
CID 70409868
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
1-(4-methoxyphenyl)propan-2-yl acetate
CID 12523796
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 8695295
N-benzyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325047
methyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate
CID 24970409

Frequently Asked Questions

What is the IUPAC name of 2-[[3-acetyloxy-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxo-3-phenylsulfanylazetidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-acetyloxy-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxo-3-phenylsulfanylazetidine-2-carbonyl]amino]acetic acid (CID 139622078) is 2-[[3-acetyloxy-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxo-3-phenylsulfanylazetidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-acetyloxy-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxo-3-phenylsulfanylazetidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-acetyloxy-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxo-3-phenylsulfanylazetidine-2-carbonyl]amino]acetic acid is COc1ccc(CC(Cc2ccc(OC)cc2)N2C(=O)C(OC(C)=O)(Sc3ccccc3)C2C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[3-acetyloxy-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxo-3-phenylsulfanylazetidine-2-carbonyl]amino]acetic acid?
The InChIKey is JPPQQOMCVYFACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O8S/c1-20(34)41-31(42-26-7-5-4-6-8-26)28(29(37)32-19-27(35)36)33(30(31)38)23(17-21-9-13-24(39-2)14-10-21)18-22-11-15-25(40-3)16-12-22/h4-16,23,28H,17-19H2,1-3H3,(H,32,37)(H,35,36).
What are the key properties of 2-[[3-acetyloxy-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxo-3-phenylsulfanylazetidine-2-carbonyl]amino]acetic acid?
2-[[3-acetyloxy-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxo-3-phenylsulfanylazetidine-2-carbonyl]amino]acetic acid has a molecular weight of 592.67 g/mol, XLogP of 3.32, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-acetyloxy-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxo-3-phenylsulfanylazetidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 139622078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).