(2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid

C29H36N2O7 — CID 70075675

IUPAC(2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid
SMILESCCC[C@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)O[C@H](C)C(=O)O)cc1)c1ccc(C)cc1
InChIInChI=1S/C29H36N2O7/c1-6-9-23(20-12-10-18(4)11-13-20)30-28(36)31-26(35)29(7-2,8-3)27(31)38-22-16-14-21(15-17-22)25(34)37-19(5)24(32)33/h10-17,19,23,27H,6-9H2,1-5H3,(H,30,36)(H,32,33)/t19-,23+,27+/m1/s1
InChIKeyWZEXHGLUVYTNIR-HEXNQTKTSA-N
MW524.61 g/mol
LogP5.23
Rot. Bonds11

About (2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid

(2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid (PubChem CID 70075675) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is (2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid
PubChem CID70075675
Molecular FormulaC29H36N2O7
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Name(2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid
SMILESCCC[C@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)O[C@H](C)C(=O)O)cc1)c1ccc(C)cc1
InChIInChI=1S/C29H36N2O7/c1-6-9-23(20-12-10-18(4)11-13-20)30-28(36)31-26(35)29(7-2,8-3)27(31)38-22-16-14-21(15-17-22)25(34)37-19(5)24(32)33/h10-17,19,23,27H,6-9H2,1-5H3,(H,30,36)(H,32,33)/t19-,23+,27+/m1/s1
InChIKeyWZEXHGLUVYTNIR-HEXNQTKTSA-N
XLogP5.23
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 57322201
2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 70075920
1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium
CID 22843336
2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 70076575
4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid
CID 18652818
(2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 67912467
(2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 18391833
4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid
CID 57077287
[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 139673535
(2S)-3,3-diethyl-2-[4-[(1S)-1-hydroxy-2-methoxyethyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)but-3-enyl]-4-oxoazetidine-1-carboxamide
CID 70070206
4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid
CID 11741449
N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide
CID 18767415

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid?
The IUPAC name of (2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid (CID 70075675) is (2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid is CCC[C@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)O[C@H](C)C(=O)O)cc1)c1ccc(C)cc1.
What is the InChIKey of (2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid?
The InChIKey is WZEXHGLUVYTNIR-HEXNQTKTSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-6-9-23(20-12-10-18(4)11-13-20)30-28(36)31-26(35)29(7-2,8-3)27(31)38-22-16-14-21(15-17-22)25(34)37-19(5)24(32)33/h10-17,19,23,27H,6-9H2,1-5H3,(H,30,36)(H,32,33)/t19-,23+,27+/m1/s1.
What are the key properties of (2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid?
(2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid has a molecular weight of 524.61 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid is sourced from PubChem (CID 70075675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).